REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ly2_1_G DATA FIRST_RESID 155 DATA SEQUENCE RFGVNTENED HLAKELEDLN KWGLNIFNVA GYSHNRPLTC IMYAIFQERD DATA SEQUENCE LLKTFRISSD TFITYMMTLE DHYHSDVAYH NSLHAADVAQ STHVLLSTPA DATA SEQUENCE LDAVFTDLEI LAAIFAAAIH DVDHPGVSNQ FLINTNSELA LMYNDESVLE DATA SEQUENCE NHHLAVGFKL LQEEHCDIFM NLTKKQRQTL RKMVIDMVLA TDMSKHMSLL DATA SEQUENCE ADLKTMVETK KVTSSGVLLL DNYTDRIQVL RNMVHCADLS NPTKSLELYR DATA SEQUENCE QWTDRIMEEF FQQGDKERER GMEISPMCDK HTASVEKSQV GFIDYIVHPL DATA SEQUENCE WETWADLVQP DAQDILDTLE DNRNWYQSMI PQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 155 R HA 0.000 nan 4.340 nan 0.000 0.208 155 R C 0.000 176.156 176.300 -0.239 0.000 0.893 155 R CA 0.000 55.945 56.100 -0.258 0.000 0.921 155 R CB 0.000 30.072 30.300 -0.379 0.000 0.687 156 F N 1.296 121.263 119.950 0.027 0.000 2.546 156 F HA 0.229 4.756 4.527 0.001 0.000 0.298 156 F C 1.896 177.757 175.800 0.102 0.000 1.120 156 F CA 1.640 59.671 58.000 0.052 0.000 1.456 156 F CB 0.092 39.136 39.000 0.072 0.000 1.088 156 F HN 0.384 nan 8.300 nan 0.000 0.572 157 G N 0.088 109.019 108.800 0.218 0.000 2.189 157 G HA2 -0.316 3.644 3.960 0.001 0.000 0.267 157 G HA3 -0.316 3.644 3.960 0.001 0.000 0.267 157 G C 0.387 175.505 174.900 0.363 0.000 0.975 157 G CA 0.297 45.510 45.100 0.188 0.000 0.644 157 G HN 0.207 nan 8.290 nan 0.000 0.537 158 V N 2.104 122.241 119.914 0.372 0.000 2.673 158 V HA 0.166 4.286 4.120 0.001 0.000 0.303 158 V C 0.915 177.119 176.094 0.183 0.000 1.046 158 V CA -0.372 62.078 62.300 0.251 0.000 1.126 158 V CB 0.718 32.640 31.823 0.165 0.000 0.934 158 V HN 0.435 nan 8.190 nan 0.000 0.487 159 N N 3.011 121.788 118.700 0.129 0.000 2.467 159 N HA 0.143 4.884 4.740 0.001 0.000 0.262 159 N C 1.266 176.815 175.510 0.064 0.000 1.234 159 N CA -0.149 52.965 53.050 0.106 0.000 0.952 159 N CB 0.901 39.448 38.487 0.100 0.000 1.158 159 N HN 0.659 nan 8.380 nan 0.000 0.463 160 T N 1.364 115.948 114.554 0.051 0.000 2.720 160 T HA -0.171 4.179 4.350 0.001 0.000 0.268 160 T C 1.285 175.979 174.700 -0.010 0.000 1.037 160 T CA 1.648 63.761 62.100 0.021 0.000 1.144 160 T CB -0.087 68.792 68.868 0.018 0.000 0.864 160 T HN 0.547 nan 8.240 nan 0.000 0.444 161 E N 2.022 122.228 120.200 0.009 0.000 2.017 161 E HA -0.113 4.238 4.350 0.001 0.000 0.193 161 E C 1.978 178.573 176.600 -0.008 0.000 0.997 161 E CA 1.423 57.824 56.400 0.002 0.000 0.804 161 E CB -0.699 29.050 29.700 0.082 0.000 0.757 161 E HN 0.611 nan 8.360 nan 0.000 0.448 162 N N 0.634 119.369 118.700 0.059 0.000 2.272 162 N HA -0.188 4.552 4.740 0.001 0.000 0.185 162 N C 1.730 177.180 175.510 -0.100 0.000 1.014 162 N CA 0.935 53.993 53.050 0.013 0.000 0.870 162 N CB -0.073 38.459 38.487 0.074 0.000 0.975 162 N HN 0.247 nan 8.380 nan 0.000 0.433 163 E N 0.883 121.045 120.200 -0.063 0.000 2.118 163 E HA -0.238 4.113 4.350 0.001 0.000 0.195 163 E C 0.819 177.342 176.600 -0.129 0.000 0.992 163 E CA 1.226 57.590 56.400 -0.061 0.000 0.804 163 E CB 0.144 29.833 29.700 -0.019 0.000 0.741 163 E HN 0.304 nan 8.360 nan 0.000 0.458 164 D N -0.537 119.729 120.400 -0.222 0.000 2.103 164 D HA -0.128 4.513 4.640 0.001 0.000 0.199 164 D C 1.904 177.991 176.300 -0.356 0.000 0.978 164 D CA 0.923 54.746 54.000 -0.296 0.000 0.829 164 D CB -0.327 40.235 40.800 -0.397 0.000 0.981 164 D HN 0.333 nan 8.370 nan 0.000 0.464 165 H N 0.054 118.907 119.070 -0.362 0.000 2.321 165 H HA -0.093 4.464 4.556 0.001 0.000 0.300 165 H C 2.212 177.256 175.328 -0.473 0.000 1.087 165 H CA 0.719 56.413 56.048 -0.591 0.000 1.319 165 H CB -0.491 28.471 29.762 -1.334 0.000 1.379 165 H HN 0.118 nan 8.280 nan 0.000 0.501 166 L N 1.124 122.183 121.223 -0.274 0.000 2.083 166 L HA -0.035 4.306 4.340 0.001 0.000 0.209 166 L C 2.510 179.362 176.870 -0.029 0.000 1.083 166 L CA 1.747 56.563 54.840 -0.040 0.000 0.752 166 L CB -0.812 41.248 42.059 0.001 0.000 0.899 166 L HN 0.167 nan 8.230 nan 0.000 0.433 167 A N -0.599 122.181 122.820 -0.067 0.000 1.930 167 A HA -0.233 4.087 4.320 0.001 0.000 0.217 167 A C 2.454 180.019 177.584 -0.032 0.000 1.175 167 A CA 1.825 53.835 52.037 -0.045 0.000 0.627 167 A CB -0.576 18.390 19.000 -0.057 0.000 0.815 167 A HN 0.522 nan 8.150 nan 0.000 0.443 168 K N -0.429 119.943 120.400 -0.046 0.000 2.025 168 K HA -0.200 4.120 4.320 0.001 0.000 0.207 168 K C 1.978 178.590 176.600 0.019 0.000 1.049 168 K CA 1.691 57.967 56.287 -0.018 0.000 0.933 168 K CB -0.167 32.319 32.500 -0.023 0.000 0.714 168 K HN 0.344 nan 8.250 nan 0.000 0.438 169 E N 0.911 121.138 120.200 0.044 0.000 2.118 169 E HA -0.136 4.214 4.350 0.001 0.000 0.195 169 E C 1.706 178.338 176.600 0.054 0.000 0.992 169 E CA 1.146 57.592 56.400 0.078 0.000 0.804 169 E CB -0.094 29.691 29.700 0.142 0.000 0.741 169 E HN 0.337 nan 8.360 nan 0.000 0.458 170 L N 0.527 121.772 121.223 0.036 0.000 2.622 170 L HA -0.063 4.277 4.340 0.001 0.000 0.233 170 L C 1.730 178.619 176.870 0.033 0.000 1.156 170 L CA 0.529 55.386 54.840 0.029 0.000 0.866 170 L CB -0.263 41.803 42.059 0.010 0.000 0.980 170 L HN 0.170 nan 8.230 nan 0.000 0.448 171 E N 0.041 120.259 120.200 0.031 0.000 2.208 171 E HA -0.159 4.192 4.350 0.001 0.000 0.193 171 E C 0.817 177.445 176.600 0.047 0.000 0.988 171 E CA 0.742 57.161 56.400 0.032 0.000 0.828 171 E CB 0.120 29.835 29.700 0.025 0.000 0.763 171 E HN 0.490 nan 8.360 nan 0.000 0.478 172 D N 0.601 121.033 120.400 0.053 0.000 2.319 172 D HA -0.037 4.603 4.640 0.001 0.000 0.230 172 D C 1.639 177.990 176.300 0.084 0.000 1.094 172 D CA 0.017 54.057 54.000 0.066 0.000 0.856 172 D CB 0.294 41.131 40.800 0.061 0.000 0.915 172 D HN 0.091 nan 8.370 nan 0.000 0.517 173 L N 1.497 122.774 121.223 0.089 0.000 2.051 173 L HA -0.208 4.132 4.340 0.001 0.000 0.214 173 L C 1.146 178.139 176.870 0.205 0.000 1.076 173 L CA 1.706 56.625 54.840 0.131 0.000 0.758 173 L CB -0.318 41.809 42.059 0.115 0.000 0.890 173 L HN -0.047 nan 8.230 nan 0.000 0.433 174 N N -0.482 118.313 118.700 0.159 0.000 2.314 174 N HA 0.068 4.809 4.740 0.001 0.000 0.200 174 N C -0.298 175.264 175.510 0.087 0.000 1.135 174 N CA 0.269 53.379 53.050 0.101 0.000 0.835 174 N CB 0.135 38.666 38.487 0.073 0.000 0.989 174 N HN 0.444 nan 8.380 nan 0.000 0.478 175 K N -0.574 119.897 120.400 0.119 0.000 2.164 175 K HA 0.156 4.477 4.320 0.001 0.000 0.258 175 K C 0.278 177.006 176.600 0.214 0.000 0.951 175 K CA -0.772 55.604 56.287 0.148 0.000 0.844 175 K CB 1.912 34.480 32.500 0.113 0.000 1.099 175 K HN 0.062 nan 8.250 nan 0.000 0.435 176 W N 2.405 123.711 121.300 0.009 0.000 2.421 176 W HA -0.077 4.583 4.660 0.001 0.000 0.270 176 W C 0.759 177.288 176.519 0.017 0.000 1.233 176 W CA 1.322 58.669 57.345 0.004 0.000 1.226 176 W CB 0.392 29.839 29.460 -0.020 0.000 1.121 176 W HN 0.855 nan 8.180 nan 0.000 0.579 177 G N 0.946 109.852 108.800 0.176 0.000 3.181 177 G HA2 0.036 3.996 3.960 0.001 0.000 0.219 177 G HA3 0.036 3.996 3.960 0.001 0.000 0.219 177 G C 0.197 175.124 174.900 0.046 0.000 1.182 177 G CA -0.516 44.636 45.100 0.087 0.000 0.791 177 G HN 0.115 nan 8.290 nan 0.000 0.537 178 L N 0.785 122.027 121.223 0.032 0.000 2.499 178 L HA 0.208 4.548 4.340 0.001 0.000 0.273 178 L C -0.082 176.799 176.870 0.018 0.000 1.195 178 L CA -0.446 54.411 54.840 0.029 0.000 0.882 178 L CB 0.655 42.731 42.059 0.028 0.000 1.133 178 L HN -0.010 nan 8.230 nan 0.000 0.483 179 N N 4.972 123.696 118.700 0.039 0.000 2.558 179 N HA 0.023 4.763 4.740 0.001 0.000 0.233 179 N C 0.723 176.248 175.510 0.025 0.000 1.038 179 N CA -0.221 52.868 53.050 0.065 0.000 0.934 179 N CB 0.900 39.431 38.487 0.074 0.000 1.175 179 N HN 0.804 nan 8.380 nan 0.000 0.512 180 I N 3.841 124.379 120.570 -0.053 0.000 2.493 180 I HA -0.093 4.077 4.170 0.001 0.000 0.254 180 I C 1.109 177.082 176.117 -0.240 0.000 1.160 180 I CA 1.120 62.322 61.300 -0.163 0.000 1.445 180 I CB -0.171 37.695 38.000 -0.224 0.000 1.086 180 I HN 0.404 nan 8.210 nan 0.000 0.433 181 F N 0.727 120.582 119.950 -0.158 0.000 2.134 181 F HA -0.224 4.304 4.527 0.001 0.000 0.299 181 F C 2.361 178.029 175.800 -0.220 0.000 1.097 181 F CA 1.509 59.376 58.000 -0.222 0.000 1.264 181 F CB -1.019 37.810 39.000 -0.285 0.000 1.001 181 F HN 0.152 nan 8.300 nan 0.000 0.479 182 N N 0.330 119.024 118.700 -0.010 0.000 2.188 182 N HA -0.121 4.620 4.740 0.001 0.000 0.184 182 N C 2.115 177.513 175.510 -0.187 0.000 1.018 182 N CA 1.225 54.171 53.050 -0.173 0.000 0.858 182 N CB -0.775 37.686 38.487 -0.044 0.000 0.989 182 N HN 0.117 nan 8.380 nan 0.000 0.426 183 V N 1.809 121.698 119.914 -0.041 0.000 2.392 183 V HA -0.228 3.893 4.120 0.001 0.000 0.249 183 V C 2.463 178.520 176.094 -0.061 0.000 1.059 183 V CA 1.831 64.132 62.300 0.002 0.000 1.051 183 V CB -0.974 30.836 31.823 -0.022 0.000 0.658 183 V HN 0.297 nan 8.190 nan 0.000 0.455 184 A N 0.578 123.328 122.820 -0.117 0.000 1.873 184 A HA -0.069 4.251 4.320 0.001 0.000 0.215 184 A C 2.428 179.929 177.584 -0.139 0.000 1.186 184 A CA 1.816 53.784 52.037 -0.116 0.000 0.616 184 A CB -1.217 17.707 19.000 -0.126 0.000 0.823 184 A HN 0.533 nan 8.150 nan 0.000 0.442 185 G N -2.176 106.477 108.800 -0.244 0.000 2.470 185 G HA2 -0.129 3.831 3.960 0.001 0.000 0.220 185 G HA3 -0.129 3.831 3.960 0.001 0.000 0.220 185 G C 1.038 175.737 174.900 -0.335 0.000 1.121 185 G CA 1.004 45.897 45.100 -0.344 0.000 0.766 185 G HN 0.553 nan 8.290 nan 0.000 0.553 186 Y N 0.562 120.806 120.300 -0.092 0.000 2.524 186 Y HA 0.278 4.828 4.550 0.001 0.000 0.266 186 Y C 1.602 177.423 175.900 -0.132 0.000 1.180 186 Y CA -0.510 57.529 58.100 -0.103 0.000 1.244 186 Y CB 0.254 38.689 38.460 -0.042 0.000 1.125 186 Y HN 0.212 nan 8.280 nan 0.000 0.524 187 S N -2.051 113.639 115.700 -0.017 0.000 2.902 187 S HA 0.176 4.646 4.470 0.001 0.000 0.250 187 S C -0.406 174.226 174.600 0.053 0.000 1.046 187 S CA -0.392 57.800 58.200 -0.015 0.000 1.069 187 S CB -0.626 62.552 63.200 -0.037 0.000 0.967 187 S HN 0.408 nan 8.310 nan 0.000 0.530 188 H N 1.926 121.022 119.070 0.043 0.000 2.713 188 H HA -0.169 4.388 4.556 0.001 0.000 0.311 188 H C 0.510 175.844 175.328 0.009 0.000 1.175 188 H CA 1.105 57.171 56.048 0.031 0.000 1.143 188 H CB -1.884 27.909 29.762 0.051 0.000 1.434 188 H HN 0.840 nan 8.280 nan 0.000 0.418 189 N N -0.017 118.714 118.700 0.051 0.000 2.727 189 N HA -0.198 4.542 4.740 0.001 0.000 0.251 189 N C -0.551 174.967 175.510 0.014 0.000 1.040 189 N CA 0.848 53.905 53.050 0.012 0.000 0.712 189 N CB -0.161 38.336 38.487 0.017 0.000 0.912 189 N HN 0.350 nan 8.380 nan 0.000 0.545 190 R N 0.053 120.561 120.500 0.013 0.000 2.795 190 R HA 0.256 4.596 4.340 0.001 0.000 0.320 190 R C -1.764 174.515 176.300 -0.036 0.000 1.223 190 R CA -1.169 54.935 56.100 0.008 0.000 1.305 190 R CB 0.636 30.980 30.300 0.072 0.000 1.318 190 R HN 0.356 nan 8.270 nan 0.000 0.636 191 P HA -0.173 nan 4.420 nan 0.000 0.217 191 P C 1.350 178.593 177.300 -0.094 0.000 1.150 191 P CA 0.641 63.684 63.100 -0.095 0.000 0.832 191 P CB 0.499 32.119 31.700 -0.133 0.000 0.787 192 L N 0.196 121.347 121.223 -0.120 0.000 1.994 192 L HA -0.087 4.254 4.340 0.001 0.000 0.208 192 L C 2.385 179.225 176.870 -0.050 0.000 1.071 192 L CA 2.347 57.113 54.840 -0.123 0.000 0.745 192 L CB -1.719 40.216 42.059 -0.208 0.000 0.892 192 L HN -0.077 nan 8.230 nan 0.000 0.431 193 T N -1.306 113.226 114.554 -0.036 0.000 2.708 193 T HA -0.256 4.094 4.350 0.001 0.000 0.266 193 T C 2.041 176.798 174.700 0.095 0.000 1.037 193 T CA 1.526 63.639 62.100 0.022 0.000 1.146 193 T CB -0.896 68.010 68.868 0.063 0.000 0.865 193 T HN 0.626 nan 8.240 nan 0.000 0.435 194 C N 0.965 120.261 119.300 -0.006 0.000 2.413 194 C HA -0.053 4.407 4.460 0.001 0.000 0.278 194 C C 2.544 177.548 174.990 0.023 0.000 1.224 194 C CA 0.522 59.480 59.018 -0.100 0.000 1.732 194 C CB -1.327 26.310 27.740 -0.172 0.000 2.050 194 C HN 0.526 nan 8.230 nan 0.000 0.463 195 I N 0.718 121.296 120.570 0.013 0.000 2.361 195 I HA -0.152 4.019 4.170 0.001 0.000 0.251 195 I C 2.335 178.520 176.117 0.113 0.000 1.133 195 I CA 1.678 62.999 61.300 0.035 0.000 1.413 195 I CB -0.357 37.640 38.000 -0.005 0.000 1.073 195 I HN 0.329 nan 8.210 nan 0.000 0.424 196 M N -1.343 118.365 119.600 0.180 0.000 2.132 196 M HA -0.219 4.261 4.480 0.001 0.000 0.263 196 M C 2.305 178.898 176.300 0.489 0.000 1.065 196 M CA 1.641 57.141 55.300 0.334 0.000 1.122 196 M CB -1.335 31.441 32.600 0.294 0.000 1.365 196 M HN 0.290 nan 8.290 nan 0.000 0.411 197 Y N 1.227 121.736 120.300 0.349 0.000 2.145 197 Y HA -0.168 4.383 4.550 0.001 0.000 0.286 197 Y C 2.434 178.413 175.900 0.131 0.000 1.145 197 Y CA 1.641 59.914 58.100 0.289 0.000 1.148 197 Y CB -0.749 37.916 38.460 0.342 0.000 0.981 197 Y HN 0.216 nan 8.280 nan 0.000 0.507 198 A N 0.207 123.086 122.820 0.098 0.000 1.883 198 A HA -0.190 4.130 4.320 0.001 0.000 0.217 198 A C 2.389 179.934 177.584 -0.065 0.000 1.186 198 A CA 2.070 54.079 52.037 -0.046 0.000 0.624 198 A CB -1.162 17.830 19.000 -0.013 0.000 0.822 198 A HN 0.522 nan 8.150 nan 0.000 0.444 199 I N -2.063 118.489 120.570 -0.030 0.000 2.226 199 I HA -0.224 3.946 4.170 0.001 0.000 0.245 199 I C 2.196 178.258 176.117 -0.092 0.000 1.100 199 I CA 1.224 62.406 61.300 -0.198 0.000 1.374 199 I CB -0.354 37.529 38.000 -0.195 0.000 1.057 199 I HN 0.266 nan 8.210 nan 0.000 0.413 200 F N 1.105 120.953 119.950 -0.168 0.000 2.234 200 F HA -0.188 4.339 4.527 0.001 0.000 0.299 200 F C 2.632 178.306 175.800 -0.210 0.000 1.087 200 F CA 1.365 59.240 58.000 -0.207 0.000 1.340 200 F CB -0.491 38.238 39.000 -0.451 0.000 1.031 200 F HN 0.094 nan 8.300 nan 0.000 0.500 201 Q N -0.558 119.178 119.800 -0.107 0.000 2.062 201 Q HA -0.202 4.139 4.340 0.001 0.000 0.196 201 Q C 2.113 178.054 176.000 -0.100 0.000 0.967 201 Q CA 1.382 57.094 55.803 -0.152 0.000 0.832 201 Q CB -0.247 28.334 28.738 -0.262 0.000 0.899 201 Q HN 0.233 nan 8.270 nan 0.000 0.442 202 E N 1.250 121.395 120.200 -0.091 0.000 2.130 202 E HA -0.196 4.155 4.350 0.001 0.000 0.196 202 E C 1.180 177.767 176.600 -0.022 0.000 0.998 202 E CA 1.414 57.790 56.400 -0.041 0.000 0.806 202 E CB 0.098 29.786 29.700 -0.021 0.000 0.738 202 E HN 0.140 nan 8.360 nan 0.000 0.459 203 R N -0.270 120.192 120.500 -0.063 0.000 2.393 203 R HA 0.087 4.427 4.340 0.001 0.000 0.244 203 R C 0.006 176.265 176.300 -0.068 0.000 0.920 203 R CA 0.576 56.646 56.100 -0.051 0.000 1.076 203 R CB 0.228 30.476 30.300 -0.086 0.000 1.119 203 R HN 0.086 nan 8.270 nan 0.000 0.524 204 D N 0.322 120.680 120.400 -0.070 0.000 2.811 204 D HA -0.192 4.448 4.640 0.001 0.000 0.231 204 D C 0.515 176.783 176.300 -0.054 0.000 1.157 204 D CA 0.485 54.451 54.000 -0.057 0.000 0.716 204 D CB -0.906 39.865 40.800 -0.048 0.000 1.077 204 D HN 0.264 nan 8.370 nan 0.000 0.428 205 L N -0.554 120.624 121.223 -0.075 0.000 2.156 205 L HA -0.094 4.246 4.340 0.001 0.000 0.208 205 L C 2.556 179.536 176.870 0.185 0.000 1.095 205 L CA 0.648 55.495 54.840 0.011 0.000 0.770 205 L CB -0.279 41.569 42.059 -0.351 0.000 0.914 205 L HN 0.271 nan 8.230 nan 0.000 0.439 206 L N -0.503 120.808 121.223 0.148 0.000 2.042 206 L HA -0.229 4.111 4.340 0.001 0.000 0.210 206 L C 2.765 179.701 176.870 0.109 0.000 1.076 206 L CA 1.214 56.148 54.840 0.156 0.000 0.749 206 L CB -0.593 41.513 42.059 0.079 0.000 0.893 206 L HN 0.223 nan 8.230 nan 0.000 0.432 207 K N -0.309 120.114 120.400 0.039 0.000 2.025 207 K HA -0.074 4.247 4.320 0.001 0.000 0.207 207 K C 2.139 178.708 176.600 -0.052 0.000 1.049 207 K CA 1.663 57.949 56.287 -0.001 0.000 0.933 207 K CB -0.739 31.746 32.500 -0.025 0.000 0.714 207 K HN 0.275 nan 8.250 nan 0.000 0.438 208 T N 0.804 115.279 114.554 -0.132 0.000 2.759 208 T HA -0.120 4.230 4.350 0.001 0.000 0.269 208 T C 1.174 175.562 174.700 -0.520 0.000 1.042 208 T CA 1.311 63.183 62.100 -0.380 0.000 1.140 208 T CB -0.179 68.333 68.868 -0.593 0.000 0.864 208 T HN 0.086 nan 8.240 nan 0.000 0.455 209 F N 0.509 120.492 119.950 0.054 0.000 2.668 209 F HA 0.439 4.966 4.527 0.001 0.000 0.301 209 F C 0.712 176.562 175.800 0.083 0.000 1.106 209 F CA -0.838 57.210 58.000 0.080 0.000 1.289 209 F CB -0.179 38.898 39.000 0.128 0.000 1.006 209 F HN -0.167 nan 8.300 nan 0.000 0.535 210 R N 1.193 121.788 120.500 0.158 0.000 3.188 210 R HA -0.190 4.150 4.340 0.001 0.000 0.247 210 R C -0.851 175.532 176.300 0.139 0.000 0.918 210 R CA 0.410 56.581 56.100 0.119 0.000 0.629 210 R CB -2.271 28.083 30.300 0.090 0.000 1.087 210 R HN 0.329 nan 8.270 nan 0.000 0.462 211 I N 1.085 121.753 120.570 0.164 0.000 2.328 211 I HA 0.111 4.281 4.170 0.001 0.000 0.287 211 I C 1.052 177.247 176.117 0.130 0.000 1.012 211 I CA -0.505 60.889 61.300 0.156 0.000 1.195 211 I CB 1.713 39.844 38.000 0.218 0.000 1.350 211 I HN 0.216 nan 8.210 nan 0.000 0.464 212 S N 3.546 119.303 115.700 0.095 0.000 2.584 212 S HA 0.148 4.619 4.470 0.001 0.000 0.270 212 S C 1.121 175.794 174.600 0.122 0.000 1.346 212 S CA -0.520 57.728 58.200 0.080 0.000 1.018 212 S CB 1.455 64.671 63.200 0.027 0.000 0.899 212 S HN 0.603 nan 8.310 nan 0.000 0.542 213 S N 0.934 116.712 115.700 0.129 0.000 2.399 213 S HA -0.138 4.333 4.470 0.001 0.000 0.231 213 S C 1.587 176.222 174.600 0.057 0.000 1.022 213 S CA 1.209 59.508 58.200 0.164 0.000 0.983 213 S CB -0.639 62.669 63.200 0.180 0.000 0.803 213 S HN 0.886 nan 8.310 nan 0.000 0.480 214 D N 1.186 121.591 120.400 0.009 0.000 2.092 214 D HA -0.126 4.515 4.640 0.001 0.000 0.193 214 D C 1.801 178.087 176.300 -0.023 0.000 0.994 214 D CA 1.623 55.596 54.000 -0.045 0.000 0.828 214 D CB -0.221 40.527 40.800 -0.087 0.000 0.963 214 D HN 0.312 nan 8.370 nan 0.000 0.450 215 T N 0.182 114.739 114.554 0.004 0.000 2.708 215 T HA -0.153 4.198 4.350 0.001 0.000 0.266 215 T C 1.734 176.470 174.700 0.059 0.000 1.037 215 T CA 1.000 63.117 62.100 0.028 0.000 1.146 215 T CB -0.648 68.235 68.868 0.025 0.000 0.865 215 T HN 0.164 nan 8.240 nan 0.000 0.435 216 F N 1.808 121.731 119.950 -0.046 0.000 2.095 216 F HA -0.105 4.422 4.527 0.001 0.000 0.298 216 F C 1.991 177.756 175.800 -0.057 0.000 1.104 216 F CA 1.056 59.020 58.000 -0.060 0.000 1.232 216 F CB -0.319 38.655 39.000 -0.044 0.000 0.987 216 F HN 0.025 nan 8.300 nan 0.000 0.475 217 I N -0.240 120.298 120.570 -0.053 0.000 2.315 217 I HA -0.231 3.939 4.170 0.001 0.000 0.248 217 I C 2.289 178.306 176.117 -0.167 0.000 1.117 217 I CA 1.507 62.696 61.300 -0.185 0.000 1.404 217 I CB -1.928 35.908 38.000 -0.274 0.000 1.071 217 I HN 0.171 nan 8.210 nan 0.000 0.419 218 T N 0.382 114.878 114.554 -0.097 0.000 2.746 218 T HA -0.228 4.122 4.350 0.001 0.000 0.267 218 T C 1.867 176.523 174.700 -0.072 0.000 1.039 218 T CA 1.477 63.543 62.100 -0.056 0.000 1.142 218 T CB -0.487 68.394 68.868 0.022 0.000 0.866 218 T HN 0.319 nan 8.240 nan 0.000 0.444 219 Y N 1.554 121.736 120.300 -0.196 0.000 2.133 219 Y HA -0.119 4.431 4.550 0.001 0.000 0.287 219 Y C 2.293 178.039 175.900 -0.258 0.000 1.134 219 Y CA 1.259 59.225 58.100 -0.223 0.000 1.133 219 Y CB -0.338 37.954 38.460 -0.280 0.000 0.987 219 Y HN -0.005 nan 8.280 nan 0.000 0.502 220 M N -0.431 118.929 119.600 -0.400 0.000 2.149 220 M HA -0.249 4.232 4.480 0.001 0.000 0.261 220 M C 1.981 178.103 176.300 -0.297 0.000 1.064 220 M CA 1.531 56.571 55.300 -0.434 0.000 1.102 220 M CB -1.003 31.311 32.600 -0.476 0.000 1.369 220 M HN 0.409 nan 8.290 nan 0.000 0.408 221 M N -0.904 118.568 119.600 -0.212 0.000 2.319 221 M HA -0.080 4.400 4.480 0.001 0.000 0.265 221 M C 1.988 178.221 176.300 -0.112 0.000 1.068 221 M CA 1.306 56.537 55.300 -0.116 0.000 1.118 221 M CB -1.530 31.022 32.600 -0.081 0.000 1.395 221 M HN 0.247 nan 8.290 nan 0.000 0.435 222 T N 1.141 115.581 114.554 -0.191 0.000 2.851 222 T HA -0.060 4.290 4.350 0.001 0.000 0.262 222 T C 1.846 176.446 174.700 -0.166 0.000 1.043 222 T CA 0.819 62.831 62.100 -0.148 0.000 1.140 222 T CB -0.212 68.527 68.868 -0.215 0.000 0.872 222 T HN 0.233 nan 8.240 nan 0.000 0.446 223 L N 1.475 122.441 121.223 -0.429 0.000 2.017 223 L HA -0.010 4.331 4.340 0.001 0.000 0.208 223 L C 2.460 179.334 176.870 0.006 0.000 1.073 223 L CA 1.954 56.581 54.840 -0.355 0.000 0.745 223 L CB -0.528 41.197 42.059 -0.557 0.000 0.894 223 L HN 0.231 nan 8.230 nan 0.000 0.432 224 E N -0.820 119.374 120.200 -0.012 0.000 2.118 224 E HA -0.275 4.076 4.350 0.001 0.000 0.195 224 E C 1.684 178.376 176.600 0.154 0.000 0.992 224 E CA 1.485 57.937 56.400 0.086 0.000 0.804 224 E CB -0.129 29.559 29.700 -0.018 0.000 0.741 224 E HN 0.505 nan 8.360 nan 0.000 0.458 225 D N -0.790 119.677 120.400 0.112 0.000 2.310 225 D HA -0.108 4.533 4.640 0.001 0.000 0.212 225 D C 0.762 177.098 176.300 0.061 0.000 0.965 225 D CA 0.794 54.844 54.000 0.084 0.000 0.879 225 D CB -0.002 40.830 40.800 0.053 0.000 0.921 225 D HN 0.351 nan 8.370 nan 0.000 0.510 226 H N -1.908 117.183 119.070 0.034 0.000 2.539 226 H HA 0.148 4.705 4.556 0.001 0.000 0.269 226 H C -0.461 174.895 175.328 0.046 0.000 0.980 226 H CA -0.029 56.032 56.048 0.020 0.000 1.152 226 H CB -0.081 29.637 29.762 -0.072 0.000 1.407 226 H HN 0.079 nan 8.280 nan 0.000 0.564 227 Y N 0.825 121.218 120.300 0.154 0.000 2.320 227 Y HA 0.155 4.705 4.550 0.001 0.000 0.334 227 Y C 0.420 176.454 175.900 0.223 0.000 1.055 227 Y CA -0.568 57.612 58.100 0.134 0.000 1.143 227 Y CB 0.515 38.995 38.460 0.033 0.000 1.193 227 Y HN 0.248 nan 8.280 nan 0.000 0.477 228 H N 1.716 120.877 119.070 0.153 0.000 2.878 228 H HA 0.045 4.602 4.556 0.001 0.000 0.290 228 H C 0.976 176.361 175.328 0.096 0.000 1.065 228 H CA 0.117 56.223 56.048 0.096 0.000 1.477 228 H CB 1.020 30.835 29.762 0.088 0.000 1.484 228 H HN 0.815 nan 8.280 nan 0.000 0.504 229 S N 2.000 117.802 115.700 0.169 0.000 2.447 229 S HA -0.182 4.289 4.470 0.001 0.000 0.233 229 S C 1.307 175.962 174.600 0.092 0.000 1.006 229 S CA 1.078 59.340 58.200 0.103 0.000 0.957 229 S CB 0.021 63.255 63.200 0.056 0.000 0.773 229 S HN 0.770 nan 8.310 nan 0.000 0.507 230 D N 1.029 121.493 120.400 0.106 0.000 2.340 230 D HA 0.084 4.725 4.640 0.001 0.000 0.220 230 D C 0.133 176.499 176.300 0.109 0.000 1.039 230 D CA -0.135 53.918 54.000 0.087 0.000 0.866 230 D CB -0.289 40.550 40.800 0.066 0.000 0.913 230 D HN 0.316 nan 8.370 nan 0.000 0.523 231 V N 1.343 121.342 119.914 0.142 0.000 2.383 231 V HA 0.392 4.512 4.120 0.001 0.000 0.275 231 V C 1.589 177.738 176.094 0.092 0.000 1.036 231 V CA -0.211 62.168 62.300 0.131 0.000 0.889 231 V CB 1.010 32.927 31.823 0.157 0.000 0.985 231 V HN 0.206 nan 8.190 nan 0.000 0.459 232 A N 4.533 127.397 122.820 0.073 0.000 1.892 232 A HA -0.227 4.093 4.320 0.001 0.000 0.218 232 A C 1.829 179.453 177.584 0.068 0.000 1.188 232 A CA 2.366 54.435 52.037 0.053 0.000 0.631 232 A CB -0.443 18.570 19.000 0.023 0.000 0.822 232 A HN 0.939 nan 8.150 nan 0.000 0.447 233 Y N -1.104 119.124 120.300 -0.121 0.000 2.447 233 Y HA 0.190 4.741 4.550 0.001 0.000 0.286 233 Y C 0.991 176.713 175.900 -0.298 0.000 1.153 233 Y CA 0.655 58.614 58.100 -0.234 0.000 1.241 233 Y CB 0.077 38.246 38.460 -0.485 0.000 1.284 233 Y HN 0.382 nan 8.280 nan 0.000 0.520 234 H N 2.074 121.077 119.070 -0.112 0.000 3.775 234 H HA 0.150 4.706 4.556 0.001 0.000 0.200 234 H C -0.691 174.636 175.328 -0.002 0.000 1.655 234 H CA 0.004 55.924 56.048 -0.213 0.000 1.359 234 H CB -1.191 28.245 29.762 -0.543 0.000 1.643 234 H HN 0.406 nan 8.280 nan 0.000 0.706 235 N N -1.672 117.060 118.700 0.054 0.000 2.813 235 N HA 0.099 4.840 4.740 0.001 0.000 0.320 235 N C 1.172 176.612 175.510 -0.117 0.000 1.315 235 N CA -0.352 52.774 53.050 0.125 0.000 0.871 235 N CB 0.386 38.908 38.487 0.058 0.000 1.241 235 N HN 0.061 nan 8.380 nan 0.000 0.602 236 S N -0.993 114.560 115.700 -0.245 0.000 2.442 236 S HA -0.153 4.317 4.470 0.001 0.000 0.236 236 S C 1.544 175.899 174.600 -0.409 0.000 1.007 236 S CA 0.581 58.419 58.200 -0.603 0.000 0.965 236 S CB -0.569 62.429 63.200 -0.337 0.000 0.773 236 S HN 0.481 nan 8.310 nan 0.000 0.504 237 L N 1.581 122.663 121.223 -0.236 0.000 2.093 237 L HA -0.010 4.330 4.340 0.001 0.000 0.208 237 L C 2.486 179.269 176.870 -0.145 0.000 1.085 237 L CA 2.178 56.905 54.840 -0.188 0.000 0.755 237 L CB -0.876 41.083 42.059 -0.168 0.000 0.904 237 L HN 0.545 nan 8.230 nan 0.000 0.435 238 H N -0.720 118.167 119.070 -0.306 0.000 2.389 238 H HA -0.021 4.535 4.556 0.001 0.000 0.299 238 H C 2.010 177.130 175.328 -0.347 0.000 1.081 238 H CA 1.543 57.298 56.048 -0.488 0.000 1.345 238 H CB -0.058 29.259 29.762 -0.742 0.000 1.393 238 H HN 0.361 nan 8.280 nan 0.000 0.520 239 A N 0.939 123.461 122.820 -0.496 0.000 1.898 239 A HA 0.002 4.322 4.320 0.001 0.000 0.216 239 A C 2.631 180.004 177.584 -0.351 0.000 1.181 239 A CA 1.567 53.326 52.037 -0.464 0.000 0.620 239 A CB -1.316 17.234 19.000 -0.749 0.000 0.819 239 A HN 0.621 nan 8.150 nan 0.000 0.442 240 A N 0.138 122.762 122.820 -0.327 0.000 1.877 240 A HA -0.223 4.097 4.320 0.001 0.000 0.216 240 A C 1.864 179.327 177.584 -0.203 0.000 1.186 240 A CA 2.249 54.157 52.037 -0.217 0.000 0.620 240 A CB -0.787 18.097 19.000 -0.194 0.000 0.822 240 A HN 0.535 nan 8.150 nan 0.000 0.443 241 D N -0.502 119.748 120.400 -0.251 0.000 2.104 241 D HA -0.132 4.508 4.640 0.001 0.000 0.194 241 D C 1.775 177.889 176.300 -0.310 0.000 0.994 241 D CA 1.696 55.541 54.000 -0.259 0.000 0.830 241 D CB -0.147 40.475 40.800 -0.296 0.000 0.959 241 D HN 0.145 nan 8.370 nan 0.000 0.452 242 V N 0.572 120.244 119.914 -0.402 0.000 2.427 242 V HA -0.160 3.961 4.120 0.001 0.000 0.248 242 V C 2.527 178.498 176.094 -0.205 0.000 1.051 242 V CA 1.626 63.711 62.300 -0.360 0.000 1.048 242 V CB -0.859 30.656 31.823 -0.513 0.000 0.666 242 V HN 0.339 nan 8.190 nan 0.000 0.456 243 A N -0.706 122.024 122.820 -0.149 0.000 1.858 243 A HA -0.267 4.053 4.320 0.001 0.000 0.216 243 A C 2.267 179.868 177.584 0.028 0.000 1.190 243 A CA 1.891 53.908 52.037 -0.033 0.000 0.617 243 A CB -0.611 18.386 19.000 -0.004 0.000 0.827 243 A HN 0.474 nan 8.150 nan 0.000 0.443 244 Q N 0.209 120.007 119.800 -0.003 0.000 2.096 244 Q HA -0.145 4.195 4.340 0.001 0.000 0.204 244 Q C 2.266 178.311 176.000 0.074 0.000 0.982 244 Q CA 2.076 57.916 55.803 0.062 0.000 0.850 244 Q CB -0.291 28.445 28.738 -0.004 0.000 0.901 244 Q HN 0.589 nan 8.270 nan 0.000 0.422 245 S N -0.117 115.550 115.700 -0.056 0.000 2.383 245 S HA -0.086 4.384 4.470 0.001 0.000 0.227 245 S C 1.941 176.636 174.600 0.159 0.000 1.026 245 S CA 1.518 59.689 58.200 -0.048 0.000 0.981 245 S CB -0.274 62.766 63.200 -0.266 0.000 0.818 245 S HN 0.467 nan 8.310 nan 0.000 0.472 246 T N 0.685 115.284 114.554 0.075 0.000 2.821 246 T HA -0.133 4.218 4.350 0.001 0.000 0.267 246 T C 1.715 176.500 174.700 0.142 0.000 1.046 246 T CA 1.645 63.788 62.100 0.073 0.000 1.139 246 T CB -0.423 68.452 68.868 0.013 0.000 0.871 246 T HN 0.579 nan 8.240 nan 0.000 0.454 247 H N 1.124 120.241 119.070 0.077 0.000 2.387 247 H HA -0.007 4.550 4.556 0.001 0.000 0.299 247 H C 1.920 177.325 175.328 0.129 0.000 1.090 247 H CA 1.324 57.426 56.048 0.089 0.000 1.332 247 H CB -0.607 29.203 29.762 0.081 0.000 1.386 247 H HN 0.160 nan 8.280 nan 0.000 0.516 248 V N 0.566 120.465 119.914 -0.026 0.000 2.323 248 V HA -0.183 3.938 4.120 0.001 0.000 0.244 248 V C 2.757 178.904 176.094 0.089 0.000 1.041 248 V CA 1.594 63.888 62.300 -0.011 0.000 1.025 248 V CB -0.621 31.368 31.823 0.276 0.000 0.656 248 V HN 0.381 nan 8.190 nan 0.000 0.451 249 L N -0.597 120.743 121.223 0.195 0.000 2.127 249 L HA -0.195 4.145 4.340 0.001 0.000 0.211 249 L C 2.359 179.361 176.870 0.220 0.000 1.089 249 L CA 1.379 56.343 54.840 0.207 0.000 0.757 249 L CB -0.514 41.636 42.059 0.153 0.000 0.899 249 L HN 0.314 nan 8.230 nan 0.000 0.434 250 L N -1.113 120.203 121.223 0.154 0.000 2.201 250 L HA -0.139 4.202 4.340 0.001 0.000 0.212 250 L C 2.113 179.089 176.870 0.177 0.000 1.105 250 L CA 0.774 55.725 54.840 0.185 0.000 0.775 250 L CB -0.159 41.980 42.059 0.133 0.000 0.913 250 L HN 0.150 nan 8.230 nan 0.000 0.440 251 S N -1.764 113.988 115.700 0.086 0.000 2.605 251 S HA -0.003 4.467 4.470 0.001 0.000 0.217 251 S C 0.853 175.489 174.600 0.061 0.000 0.958 251 S CA -0.047 58.185 58.200 0.053 0.000 0.919 251 S CB -0.087 63.096 63.200 -0.028 0.000 0.780 251 S HN 0.310 nan 8.310 nan 0.000 0.507 252 T N 3.419 118.034 114.554 0.101 0.000 2.934 252 T HA 0.080 4.430 4.350 0.001 0.000 0.306 252 T C -1.627 173.099 174.700 0.043 0.000 1.042 252 T CA -1.346 60.803 62.100 0.081 0.000 1.145 252 T CB 0.639 69.597 68.868 0.149 0.000 0.982 252 T HN 0.012 nan 8.240 nan 0.000 0.544 253 P HA -0.162 nan 4.420 nan 0.000 0.217 253 P C 1.267 178.547 177.300 -0.033 0.000 1.162 253 P CA 1.661 64.754 63.100 -0.012 0.000 0.901 253 P CB -0.044 31.644 31.700 -0.020 0.000 0.793 254 A N -1.505 121.283 122.820 -0.054 0.000 2.131 254 A HA -0.118 4.202 4.320 0.001 0.000 0.220 254 A C 1.833 179.356 177.584 -0.101 0.000 1.158 254 A CA 1.303 53.285 52.037 -0.091 0.000 0.665 254 A CB -1.318 17.600 19.000 -0.137 0.000 0.795 254 A HN 0.202 nan 8.150 nan 0.000 0.460 255 L N -0.447 120.740 121.223 -0.061 0.000 2.857 255 L HA 0.140 4.480 4.340 0.001 0.000 0.249 255 L C 0.263 177.086 176.870 -0.079 0.000 1.172 255 L CA -0.413 54.376 54.840 -0.085 0.000 0.980 255 L CB 0.174 42.272 42.059 0.065 0.000 1.299 255 L HN 0.291 nan 8.230 nan 0.000 0.535 256 D N 1.753 122.125 120.400 -0.046 0.000 2.493 256 D HA 0.018 4.659 4.640 0.001 0.000 0.240 256 D C 1.063 177.329 176.300 -0.057 0.000 1.142 256 D CA 1.078 55.062 54.000 -0.027 0.000 0.872 256 D CB 1.105 41.892 40.800 -0.021 0.000 1.173 256 D HN 0.268 nan 8.370 nan 0.000 0.467 257 A N 2.696 125.498 122.820 -0.029 0.000 2.829 257 A HA -0.224 4.096 4.320 0.001 0.000 0.267 257 A C 1.460 178.989 177.584 -0.092 0.000 1.370 257 A CA 1.227 53.242 52.037 -0.036 0.000 0.900 257 A CB -1.738 17.242 19.000 -0.033 0.000 1.044 257 A HN 0.460 nan 8.150 nan 0.000 0.691 258 V N -1.909 117.886 119.914 -0.199 0.000 2.500 258 V HA 0.139 4.260 4.120 0.001 0.000 0.243 258 V C 1.113 176.972 176.094 -0.393 0.000 1.039 258 V CA 1.565 63.633 62.300 -0.388 0.000 1.053 258 V CB -0.365 31.040 31.823 -0.698 0.000 0.695 258 V HN 0.519 nan 8.190 nan 0.000 0.463 259 F N 1.215 121.189 119.950 0.040 0.000 2.399 259 F HA 0.482 5.009 4.527 0.001 0.000 0.334 259 F C 1.056 176.892 175.800 0.059 0.000 1.097 259 F CA -1.043 56.991 58.000 0.056 0.000 1.076 259 F CB 0.645 39.685 39.000 0.067 0.000 1.162 259 F HN -0.012 nan 8.300 nan 0.000 0.495 260 T N -2.029 112.689 114.554 0.273 0.000 2.788 260 T HA 0.102 4.453 4.350 0.001 0.000 0.287 260 T C 0.862 175.683 174.700 0.202 0.000 1.007 260 T CA -0.680 61.531 62.100 0.185 0.000 1.005 260 T CB 0.748 69.713 68.868 0.163 0.000 1.012 260 T HN 0.536 nan 8.240 nan 0.000 0.530 261 D N -0.134 120.377 120.400 0.185 0.000 2.178 261 D HA -0.070 4.571 4.640 0.001 0.000 0.201 261 D C 1.935 178.466 176.300 0.385 0.000 0.980 261 D CA 0.713 54.862 54.000 0.248 0.000 0.842 261 D CB -0.159 40.736 40.800 0.157 0.000 0.948 261 D HN 0.400 nan 8.370 nan 0.000 0.472 262 L N 1.543 122.989 121.223 0.370 0.000 2.046 262 L HA -0.160 4.181 4.340 0.001 0.000 0.208 262 L C 2.002 178.910 176.870 0.063 0.000 1.077 262 L CA 1.716 56.672 54.840 0.194 0.000 0.747 262 L CB -0.336 41.814 42.059 0.152 0.000 0.896 262 L HN -0.060 nan 8.230 nan 0.000 0.432 263 E N -0.458 119.812 120.200 0.116 0.000 2.110 263 E HA -0.223 4.127 4.350 0.001 0.000 0.193 263 E C 2.271 178.874 176.600 0.004 0.000 0.988 263 E CA 1.594 58.037 56.400 0.072 0.000 0.804 263 E CB -0.246 29.544 29.700 0.149 0.000 0.745 263 E HN 0.561 nan 8.360 nan 0.000 0.458 264 I N 0.834 121.437 120.570 0.055 0.000 2.226 264 I HA -0.244 3.927 4.170 0.001 0.000 0.245 264 I C 2.477 178.605 176.117 0.018 0.000 1.100 264 I CA 0.552 61.870 61.300 0.031 0.000 1.374 264 I CB -0.138 37.914 38.000 0.088 0.000 1.057 264 I HN 0.125 nan 8.210 nan 0.000 0.413 265 L N 1.164 122.391 121.223 0.007 0.000 2.046 265 L HA -0.146 4.194 4.340 0.001 0.000 0.208 265 L C 2.533 179.456 176.870 0.087 0.000 1.077 265 L CA 2.086 56.912 54.840 -0.023 0.000 0.747 265 L CB -0.686 41.222 42.059 -0.251 0.000 0.896 265 L HN 0.178 nan 8.230 nan 0.000 0.432 266 A N -0.418 122.417 122.820 0.026 0.000 1.873 266 A HA -0.074 4.247 4.320 0.001 0.000 0.215 266 A C 2.458 180.128 177.584 0.144 0.000 1.186 266 A CA 1.773 53.862 52.037 0.086 0.000 0.616 266 A CB -1.249 17.770 19.000 0.031 0.000 0.823 266 A HN 0.562 nan 8.150 nan 0.000 0.442 267 A N -0.288 122.565 122.820 0.054 0.000 1.933 267 A HA -0.063 4.257 4.320 0.001 0.000 0.218 267 A C 2.097 179.727 177.584 0.078 0.000 1.175 267 A CA 1.569 53.619 52.037 0.021 0.000 0.628 267 A CB -0.567 18.384 19.000 -0.082 0.000 0.814 267 A HN 0.508 nan 8.150 nan 0.000 0.444 268 I N -2.196 118.457 120.570 0.139 0.000 2.500 268 I HA -0.124 4.047 4.170 0.001 0.000 0.252 268 I C 2.258 178.550 176.117 0.293 0.000 1.142 268 I CA 0.954 62.376 61.300 0.202 0.000 1.451 268 I CB -0.218 37.919 38.000 0.230 0.000 1.093 268 I HN 0.434 nan 8.210 nan 0.000 0.430 269 F N 1.960 122.038 119.950 0.213 0.000 2.163 269 F HA -0.106 4.421 4.527 0.001 0.000 0.297 269 F C 2.455 178.332 175.800 0.128 0.000 1.094 269 F CA 1.189 59.322 58.000 0.221 0.000 1.290 269 F CB -0.311 38.848 39.000 0.266 0.000 1.017 269 F HN -0.022 nan 8.300 nan 0.000 0.483 270 A N 0.672 123.560 122.820 0.112 0.000 1.883 270 A HA -0.104 4.216 4.320 0.001 0.000 0.217 270 A C 2.446 180.015 177.584 -0.026 0.000 1.186 270 A CA 1.993 54.035 52.037 0.007 0.000 0.624 270 A CB -1.625 17.428 19.000 0.089 0.000 0.822 270 A HN 0.505 nan 8.150 nan 0.000 0.444 271 A N -0.233 122.580 122.820 -0.011 0.000 1.902 271 A HA 0.142 4.462 4.320 0.001 0.000 0.217 271 A C 2.488 180.090 177.584 0.029 0.000 1.181 271 A CA 2.147 54.154 52.037 -0.050 0.000 0.623 271 A CB -0.993 17.965 19.000 -0.071 0.000 0.818 271 A HN 1.117 nan 8.150 nan 0.000 0.443 272 A N 0.197 123.004 122.820 -0.021 0.000 1.972 272 A HA -0.002 4.318 4.320 0.001 0.000 0.219 272 A C 1.977 179.543 177.584 -0.030 0.000 1.169 272 A CA 1.507 53.518 52.037 -0.044 0.000 0.635 272 A CB -0.646 18.332 19.000 -0.036 0.000 0.810 272 A HN 1.065 nan 8.150 nan 0.000 0.446 273 I N -3.903 116.576 120.570 -0.152 0.000 4.018 273 I HA 0.113 4.284 4.170 0.001 0.000 0.337 273 I C 1.842 177.901 176.117 -0.096 0.000 1.327 273 I CA 0.547 61.752 61.300 -0.158 0.000 1.100 273 I CB -0.457 37.281 38.000 -0.437 0.000 1.025 273 I HN 0.432 nan 8.210 nan 0.000 0.396 274 H N 1.007 120.014 119.070 -0.104 0.000 2.518 274 H HA -0.147 4.410 4.556 0.001 0.000 0.294 274 H C -0.005 175.137 175.328 -0.309 0.000 1.083 274 H CA 1.654 57.644 56.048 -0.096 0.000 1.264 274 H CB -0.222 29.520 29.762 -0.035 0.000 1.370 274 H HN 0.434 nan 8.280 nan 0.000 0.560 275 D N 0.879 120.746 120.400 -0.888 0.000 2.620 275 D HA 0.112 4.752 4.640 0.001 0.000 0.260 275 D C -0.176 175.635 176.300 -0.816 0.000 1.367 275 D CA -0.292 53.013 54.000 -1.158 0.000 0.805 275 D CB 0.810 41.328 40.800 -0.471 0.000 1.096 275 D HN 0.114 nan 8.370 nan 0.000 0.488 276 V N 1.482 120.932 119.914 -0.773 0.000 2.694 276 V HA -0.036 4.084 4.120 0.001 0.000 0.306 276 V C 0.706 176.565 176.094 -0.391 0.000 1.054 276 V CA 0.918 62.590 62.300 -1.048 0.000 1.161 276 V CB 0.714 32.171 31.823 -0.610 0.000 0.916 276 V HN 0.391 nan 8.190 nan 0.000 0.490 277 D N 3.025 123.169 120.400 -0.426 0.000 2.870 277 D HA -0.220 4.420 4.640 0.001 0.000 0.228 277 D C 0.116 176.333 176.300 -0.138 0.000 1.147 277 D CA 1.256 55.188 54.000 -0.112 0.000 0.757 277 D CB -1.408 39.441 40.800 0.082 0.000 1.091 277 D HN 0.882 nan 8.370 nan 0.000 0.429 278 H N -0.006 118.901 119.070 -0.272 0.000 2.929 278 H HA 0.160 4.717 4.556 0.001 0.000 0.317 278 H C -1.509 173.598 175.328 -0.369 0.000 1.031 278 H CA -0.503 55.471 56.048 -0.123 0.000 1.466 278 H CB 1.329 31.050 29.762 -0.069 0.000 1.482 278 H HN 0.128 nan 8.280 nan 0.000 0.561 279 P HA 0.076 nan 4.420 nan 0.000 0.245 279 P C 0.625 178.002 177.300 0.128 0.000 1.206 279 P CA 1.199 64.297 63.100 -0.004 0.000 0.781 279 P CB 0.600 32.291 31.700 -0.014 0.000 0.994 280 G N -0.247 108.773 108.800 0.365 0.000 2.141 280 G HA2 -0.159 3.801 3.960 0.001 0.000 0.231 280 G HA3 -0.159 3.801 3.960 0.001 0.000 0.231 280 G C 0.037 175.010 174.900 0.122 0.000 0.984 280 G CA 0.067 45.313 45.100 0.242 0.000 0.660 280 G HN 0.563 nan 8.290 nan 0.000 0.525 281 V N -1.858 118.085 119.914 0.048 0.000 3.040 281 V HA 0.959 5.079 4.120 0.001 0.000 0.312 281 V C 0.627 176.724 176.094 0.004 0.000 1.115 281 V CA -0.083 62.138 62.300 -0.132 0.000 0.998 281 V CB 1.502 32.970 31.823 -0.592 0.000 1.042 281 V HN 1.403 nan 8.190 nan 0.000 0.433 282 S N 1.459 117.180 115.700 0.035 0.000 2.634 282 S HA 0.258 4.728 4.470 0.001 0.000 0.261 282 S C 0.764 175.412 174.600 0.080 0.000 1.271 282 S CA -0.040 58.202 58.200 0.069 0.000 0.985 282 S CB 0.388 63.620 63.200 0.052 0.000 0.968 282 S HN 0.814 nan 8.310 nan 0.000 0.568 283 N N 0.568 119.299 118.700 0.052 0.000 2.120 283 N HA -0.123 4.617 4.740 0.001 0.000 0.188 283 N C 1.739 177.289 175.510 0.066 0.000 1.024 283 N CA 1.322 54.397 53.050 0.041 0.000 0.852 283 N CB -0.717 37.787 38.487 0.029 0.000 1.003 283 N HN 0.723 nan 8.380 nan 0.000 0.424 284 Q N 0.204 120.047 119.800 0.071 0.000 2.124 284 Q HA -0.043 4.297 4.340 0.001 0.000 0.202 284 Q C 1.787 177.833 176.000 0.077 0.000 0.977 284 Q CA 1.065 56.902 55.803 0.057 0.000 0.850 284 Q CB -0.535 28.230 28.738 0.044 0.000 0.901 284 Q HN 0.383 nan 8.270 nan 0.000 0.429 285 F N -0.236 119.703 119.950 -0.019 0.000 2.102 285 F HA -0.136 4.392 4.527 0.001 0.000 0.298 285 F C 1.538 177.328 175.800 -0.017 0.000 1.105 285 F CA 1.271 59.263 58.000 -0.014 0.000 1.239 285 F CB -0.155 38.842 39.000 -0.006 0.000 0.991 285 F HN 0.085 nan 8.300 nan 0.000 0.474 286 L N -0.118 121.247 121.223 0.235 0.000 2.131 286 L HA -0.234 4.106 4.340 0.001 0.000 0.210 286 L C 2.381 179.242 176.870 -0.015 0.000 1.092 286 L CA 1.285 56.192 54.840 0.111 0.000 0.759 286 L CB -0.625 41.483 42.059 0.081 0.000 0.903 286 L HN 0.232 nan 8.230 nan 0.000 0.435 287 I N -0.418 120.141 120.570 -0.018 0.000 2.333 287 I HA -0.210 3.960 4.170 0.001 0.000 0.246 287 I C 2.048 178.116 176.117 -0.081 0.000 1.106 287 I CA 0.838 62.116 61.300 -0.036 0.000 1.411 287 I CB -0.346 37.647 38.000 -0.013 0.000 1.082 287 I HN 0.283 nan 8.210 nan 0.000 0.420 288 N N 0.546 119.172 118.700 -0.123 0.000 2.309 288 N HA -0.128 4.613 4.740 0.001 0.000 0.182 288 N C 1.755 177.138 175.510 -0.212 0.000 1.018 288 N CA 1.883 54.837 53.050 -0.160 0.000 0.876 288 N CB -0.531 37.847 38.487 -0.182 0.000 0.972 288 N HN 0.447 nan 8.380 nan 0.000 0.434 289 T N -2.614 111.765 114.554 -0.292 0.000 3.129 289 T HA 0.069 4.419 4.350 0.001 0.000 0.251 289 T C 0.583 175.199 174.700 -0.140 0.000 1.117 289 T CA 0.017 61.957 62.100 -0.267 0.000 1.034 289 T CB -0.314 68.325 68.868 -0.382 0.000 0.968 289 T HN 0.159 nan 8.240 nan 0.000 0.526 290 N N 1.642 120.277 118.700 -0.109 0.000 2.740 290 N HA -0.201 4.540 4.740 0.001 0.000 0.248 290 N C -0.074 175.401 175.510 -0.057 0.000 1.062 290 N CA 0.674 53.682 53.050 -0.070 0.000 0.704 290 N CB -1.687 36.763 38.487 -0.062 0.000 0.968 290 N HN 0.833 nan 8.380 nan 0.000 0.547 291 S N -1.174 114.495 115.700 -0.052 0.000 2.579 291 S HA 0.098 4.569 4.470 0.001 0.000 0.275 291 S C 1.244 175.816 174.600 -0.047 0.000 1.345 291 S CA 0.143 58.321 58.200 -0.037 0.000 1.031 291 S CB 1.563 64.755 63.200 -0.013 0.000 0.892 291 S HN 0.424 nan 8.310 nan 0.000 0.529 292 E N 1.232 121.400 120.200 -0.053 0.000 2.130 292 E HA -0.172 4.178 4.350 0.001 0.000 0.196 292 E C 1.635 178.173 176.600 -0.103 0.000 0.998 292 E CA 1.324 57.680 56.400 -0.073 0.000 0.806 292 E CB -0.280 29.380 29.700 -0.067 0.000 0.738 292 E HN 0.804 nan 8.360 nan 0.000 0.459 293 L N 0.098 121.261 121.223 -0.099 0.000 2.093 293 L HA -0.149 4.192 4.340 0.001 0.000 0.208 293 L C 2.647 179.502 176.870 -0.025 0.000 1.085 293 L CA 0.975 55.759 54.840 -0.093 0.000 0.755 293 L CB -0.453 41.539 42.059 -0.112 0.000 0.904 293 L HN 0.227 nan 8.230 nan 0.000 0.435 294 A N 0.084 122.893 122.820 -0.018 0.000 1.930 294 A HA -0.131 4.190 4.320 0.001 0.000 0.217 294 A C 2.220 179.795 177.584 -0.016 0.000 1.175 294 A CA 1.248 53.290 52.037 0.009 0.000 0.627 294 A CB -0.539 18.458 19.000 -0.006 0.000 0.815 294 A HN 0.359 nan 8.150 nan 0.000 0.443 295 L N -1.680 119.509 121.223 -0.057 0.000 2.109 295 L HA -0.146 4.194 4.340 0.001 0.000 0.207 295 L C 2.697 179.493 176.870 -0.123 0.000 1.086 295 L CA 1.482 56.280 54.840 -0.070 0.000 0.760 295 L CB -0.477 41.540 42.059 -0.071 0.000 0.910 295 L HN 0.482 nan 8.230 nan 0.000 0.437 296 M N -0.142 119.324 119.600 -0.224 0.000 2.108 296 M HA -0.236 4.245 4.480 0.001 0.000 0.261 296 M C 1.025 176.994 176.300 -0.551 0.000 1.066 296 M CA 2.004 57.029 55.300 -0.458 0.000 1.107 296 M CB -0.293 31.889 32.600 -0.697 0.000 1.356 296 M HN 0.137 nan 8.290 nan 0.000 0.406 297 Y N 0.474 120.767 120.300 -0.012 0.000 2.720 297 Y HA 0.376 4.926 4.550 0.001 0.000 0.277 297 Y C 0.252 176.149 175.900 -0.005 0.000 1.144 297 Y CA -0.973 57.125 58.100 -0.004 0.000 1.221 297 Y CB -0.890 37.568 38.460 -0.003 0.000 1.163 297 Y HN 0.329 nan 8.280 nan 0.000 0.537 298 N N 0.953 119.695 118.700 0.071 0.000 2.716 298 N HA -0.261 4.480 4.740 0.001 0.000 0.250 298 N C -0.561 174.982 175.510 0.054 0.000 1.033 298 N CA 1.426 54.504 53.050 0.047 0.000 0.727 298 N CB -1.109 37.406 38.487 0.045 0.000 0.950 298 N HN 0.533 nan 8.380 nan 0.000 0.541 299 D N -1.993 118.443 120.400 0.060 0.000 3.077 299 D HA -0.174 4.466 4.640 0.001 0.000 0.217 299 D C -0.313 176.018 176.300 0.052 0.000 1.162 299 D CA 1.322 55.350 54.000 0.048 0.000 0.943 299 D CB -0.607 40.208 40.800 0.025 0.000 1.122 299 D HN 0.511 nan 8.370 nan 0.000 0.413 300 E N 0.078 120.320 120.200 0.070 0.000 2.109 300 E HA 0.353 4.704 4.350 0.001 0.000 0.278 300 E C 0.222 176.840 176.600 0.031 0.000 0.954 300 E CA -0.357 56.073 56.400 0.050 0.000 0.779 300 E CB 1.293 31.023 29.700 0.050 0.000 1.093 300 E HN 0.041 nan 8.360 nan 0.000 0.401 301 S N 1.241 116.949 115.700 0.013 0.000 3.559 301 S HA -0.167 4.303 4.470 0.001 0.000 0.369 301 S C 1.512 176.068 174.600 -0.073 0.000 0.987 301 S CA 0.467 58.656 58.200 -0.017 0.000 1.187 301 S CB -1.449 61.737 63.200 -0.024 0.000 0.914 301 S HN 0.435 nan 8.310 nan 0.000 0.480 302 V N 0.780 120.679 119.914 -0.025 0.000 2.219 302 V HA -0.292 3.829 4.120 0.001 0.000 0.248 302 V C 2.325 178.340 176.094 -0.131 0.000 1.053 302 V CA 2.567 64.865 62.300 -0.003 0.000 1.009 302 V CB -0.606 31.246 31.823 0.049 0.000 0.636 302 V HN 0.684 nan 8.190 nan 0.000 0.445 303 L N -0.458 120.665 121.223 -0.166 0.000 2.013 303 L HA -0.247 4.093 4.340 0.001 0.000 0.212 303 L C 2.692 179.233 176.870 -0.550 0.000 1.073 303 L CA 1.828 56.447 54.840 -0.368 0.000 0.753 303 L CB -0.695 41.185 42.059 -0.297 0.000 0.890 303 L HN 0.355 nan 8.230 nan 0.000 0.432 304 E N -0.047 120.040 120.200 -0.188 0.000 2.077 304 E HA -0.185 4.166 4.350 0.001 0.000 0.193 304 E C 1.987 178.501 176.600 -0.142 0.000 0.989 304 E CA 0.996 57.392 56.400 -0.007 0.000 0.800 304 E CB -0.314 29.427 29.700 0.068 0.000 0.746 304 E HN 0.367 nan 8.360 nan 0.000 0.452 305 N N -0.101 118.399 118.700 -0.333 0.000 2.166 305 N HA -0.180 4.561 4.740 0.001 0.000 0.186 305 N C 1.782 177.017 175.510 -0.459 0.000 1.019 305 N CA 1.210 53.922 53.050 -0.564 0.000 0.856 305 N CB -0.219 37.460 38.487 -1.347 0.000 0.993 305 N HN 0.270 nan 8.380 nan 0.000 0.426 306 H N 0.889 119.665 119.070 -0.490 0.000 2.357 306 H HA -0.035 4.521 4.556 0.001 0.000 0.301 306 H C 1.837 177.082 175.328 -0.139 0.000 1.082 306 H CA 1.682 57.607 56.048 -0.205 0.000 1.342 306 H CB -0.150 29.495 29.762 -0.195 0.000 1.389 306 H HN 0.282 nan 8.280 nan 0.000 0.511 307 H N 0.098 119.066 119.070 -0.169 0.000 2.319 307 H HA -0.124 4.432 4.556 0.001 0.000 0.299 307 H C 2.630 177.876 175.328 -0.137 0.000 1.092 307 H CA 1.524 57.443 56.048 -0.215 0.000 1.302 307 H CB -0.569 29.117 29.762 -0.127 0.000 1.373 307 H HN 0.351 nan 8.280 nan 0.000 0.497 308 L N 0.198 121.473 121.223 0.087 0.000 2.017 308 L HA -0.167 4.173 4.340 0.001 0.000 0.208 308 L C 2.928 179.964 176.870 0.276 0.000 1.073 308 L CA 1.073 56.040 54.840 0.212 0.000 0.745 308 L CB -0.562 41.636 42.059 0.232 0.000 0.894 308 L HN 0.230 nan 8.230 nan 0.000 0.432 309 A N -0.453 122.452 122.820 0.141 0.000 1.908 309 A HA -0.170 4.150 4.320 0.001 0.000 0.218 309 A C 2.307 179.960 177.584 0.115 0.000 1.181 309 A CA 2.063 54.202 52.037 0.168 0.000 0.627 309 A CB -0.850 18.265 19.000 0.193 0.000 0.818 309 A HN 0.218 nan 8.150 nan 0.000 0.445 310 V N -0.227 119.657 119.914 -0.050 0.000 2.323 310 V HA -0.121 3.999 4.120 0.001 0.000 0.244 310 V C 2.868 178.936 176.094 -0.044 0.000 1.041 310 V CA 1.822 64.066 62.300 -0.094 0.000 1.025 310 V CB -1.591 30.084 31.823 -0.247 0.000 0.656 310 V HN 0.601 nan 8.190 nan 0.000 0.451 311 G N -0.454 108.314 108.800 -0.054 0.000 2.476 311 G HA2 -0.283 3.677 3.960 0.001 0.000 0.218 311 G HA3 -0.283 3.677 3.960 0.001 0.000 0.218 311 G C 1.481 176.442 174.900 0.101 0.000 1.164 311 G CA 1.161 46.225 45.100 -0.059 0.000 0.768 311 G HN 0.451 nan 8.290 nan 0.000 0.560 312 F N 0.812 120.902 119.950 0.233 0.000 2.206 312 F HA 0.142 4.670 4.527 0.001 0.000 0.298 312 F C 2.513 178.413 175.800 0.167 0.000 1.090 312 F CA 1.319 59.470 58.000 0.252 0.000 1.323 312 F CB -0.133 38.986 39.000 0.199 0.000 1.028 312 F HN 0.032 nan 8.300 nan 0.000 0.492 313 K N 1.087 121.656 120.400 0.282 0.000 2.103 313 K HA -0.122 4.198 4.320 0.001 0.000 0.207 313 K C 1.799 178.473 176.600 0.123 0.000 1.048 313 K CA 1.412 57.800 56.287 0.168 0.000 0.930 313 K CB -0.730 31.835 32.500 0.108 0.000 0.716 313 K HN 0.265 nan 8.250 nan 0.000 0.444 314 L N 0.449 121.729 121.223 0.095 0.000 2.265 314 L HA -0.125 4.215 4.340 0.001 0.000 0.215 314 L C 1.982 178.971 176.870 0.199 0.000 1.117 314 L CA 0.619 55.493 54.840 0.057 0.000 0.782 314 L CB -0.402 41.589 42.059 -0.114 0.000 0.914 314 L HN 0.166 nan 8.230 nan 0.000 0.441 315 L N -0.647 120.720 121.223 0.240 0.000 2.265 315 L HA -0.187 4.154 4.340 0.001 0.000 0.215 315 L C 2.402 179.326 176.870 0.090 0.000 1.117 315 L CA 0.711 55.622 54.840 0.119 0.000 0.782 315 L CB -0.388 41.708 42.059 0.060 0.000 0.914 315 L HN 0.376 nan 8.230 nan 0.000 0.441 316 Q N -0.072 119.787 119.800 0.098 0.000 2.432 316 Q HA 0.073 4.413 4.340 0.001 0.000 0.205 316 Q C 0.380 176.409 176.000 0.050 0.000 0.945 316 Q CA 0.373 56.217 55.803 0.069 0.000 0.924 316 Q CB 0.147 28.926 28.738 0.069 0.000 1.016 316 Q HN 0.573 nan 8.270 nan 0.000 0.503 317 E N 1.319 121.549 120.200 0.051 0.000 2.392 317 E HA 0.029 4.380 4.350 0.001 0.000 0.256 317 E C -0.196 176.413 176.600 0.017 0.000 1.145 317 E CA -0.360 56.055 56.400 0.025 0.000 0.929 317 E CB 0.519 30.229 29.700 0.016 0.000 0.998 317 E HN -0.050 nan 8.360 nan 0.000 0.442 318 E N 0.924 121.106 120.200 -0.029 0.000 2.694 318 E HA -0.176 4.175 4.350 0.001 0.000 0.250 318 E C -0.727 175.856 176.600 -0.028 0.000 0.963 318 E CA 1.030 57.367 56.400 -0.105 0.000 0.949 318 E CB -0.474 29.107 29.700 -0.198 0.000 0.911 318 E HN 0.574 nan 8.360 nan 0.000 0.500 319 H N 1.602 120.678 119.070 0.009 0.000 2.791 319 H HA -0.235 4.322 4.556 0.001 0.000 0.302 319 H C 0.139 175.473 175.328 0.009 0.000 1.198 319 H CA 0.294 56.345 56.048 0.005 0.000 1.145 319 H CB -1.625 28.137 29.762 -0.001 0.000 1.385 319 H HN 0.483 nan 8.280 nan 0.000 0.409 320 C N -0.393 118.982 119.300 0.124 0.000 3.336 320 C HA 0.044 4.504 4.460 0.001 0.000 0.291 320 C C 1.121 176.100 174.990 -0.020 0.000 1.363 320 C CA -0.285 58.799 59.018 0.110 0.000 1.737 320 C CB 0.056 27.904 27.740 0.181 0.000 2.274 320 C HN 0.515 nan 8.230 nan 0.000 0.663 321 D N 2.251 122.628 120.400 -0.038 0.000 2.455 321 D HA 0.105 4.745 4.640 0.001 0.000 0.234 321 D C 1.325 177.492 176.300 -0.222 0.000 1.224 321 D CA -0.125 53.795 54.000 -0.134 0.000 0.999 321 D CB -0.099 40.687 40.800 -0.024 0.000 1.072 321 D HN 0.607 nan 8.370 nan 0.000 0.514 322 I N -1.084 119.179 120.570 -0.511 0.000 3.083 322 I HA -0.032 4.138 4.170 0.001 0.000 0.273 322 I C 0.290 176.175 176.117 -0.387 0.000 1.297 322 I CA 0.586 61.599 61.300 -0.478 0.000 1.452 322 I CB -0.295 37.305 38.000 -0.667 0.000 1.078 322 I HN 0.012 nan 8.210 nan 0.000 0.484 323 F N 0.542 120.410 119.950 -0.136 0.000 2.654 323 F HA 0.360 4.887 4.527 0.001 0.000 0.303 323 F C 1.922 177.702 175.800 -0.033 0.000 1.099 323 F CA -0.528 57.406 58.000 -0.110 0.000 1.270 323 F CB -0.354 38.542 39.000 -0.172 0.000 1.024 323 F HN 0.035 nan 8.300 nan 0.000 0.548 324 M N 0.591 120.256 119.600 0.108 0.000 2.144 324 M HA -0.243 4.238 4.480 0.001 0.000 0.260 324 M C 0.825 177.185 176.300 0.101 0.000 1.067 324 M CA 1.928 57.281 55.300 0.088 0.000 1.095 324 M CB -0.080 32.553 32.600 0.055 0.000 1.365 324 M HN -0.017 nan 8.290 nan 0.000 0.406 325 N N 0.818 119.592 118.700 0.124 0.000 2.276 325 N HA 0.247 4.987 4.740 0.001 0.000 0.212 325 N C -0.518 175.085 175.510 0.154 0.000 1.127 325 N CA 0.184 53.308 53.050 0.124 0.000 0.834 325 N CB 0.167 38.725 38.487 0.119 0.000 1.014 325 N HN 0.380 nan 8.380 nan 0.000 0.491 326 L N 0.626 121.946 121.223 0.161 0.000 2.399 326 L HA 0.337 4.678 4.340 0.001 0.000 0.265 326 L C 1.212 178.137 176.870 0.091 0.000 1.089 326 L CA -0.657 54.277 54.840 0.156 0.000 0.802 326 L CB 0.837 42.954 42.059 0.096 0.000 1.180 326 L HN 0.026 nan 8.230 nan 0.000 0.454 327 T N -2.436 112.163 114.554 0.075 0.000 2.828 327 T HA 0.072 4.423 4.350 0.001 0.000 0.290 327 T C 0.962 175.675 174.700 0.021 0.000 1.019 327 T CA -0.560 61.567 62.100 0.044 0.000 1.031 327 T CB 1.292 70.183 68.868 0.037 0.000 1.001 327 T HN 0.718 nan 8.240 nan 0.000 0.531 328 K N 0.391 120.799 120.400 0.013 0.000 2.103 328 K HA -0.213 4.107 4.320 0.001 0.000 0.207 328 K C 2.159 178.748 176.600 -0.019 0.000 1.048 328 K CA 1.631 57.917 56.287 -0.002 0.000 0.930 328 K CB -0.203 32.296 32.500 -0.002 0.000 0.716 328 K HN 0.586 nan 8.250 nan 0.000 0.444 329 K N 1.112 121.504 120.400 -0.013 0.000 2.026 329 K HA -0.148 4.173 4.320 0.001 0.000 0.208 329 K C 2.022 178.602 176.600 -0.034 0.000 1.048 329 K CA 1.784 58.057 56.287 -0.024 0.000 0.929 329 K CB -0.111 32.381 32.500 -0.013 0.000 0.713 329 K HN 0.268 nan 8.250 nan 0.000 0.439 330 Q N -0.205 119.584 119.800 -0.018 0.000 2.124 330 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 330 Q C 2.219 178.157 176.000 -0.104 0.000 0.977 330 Q CA 1.490 57.275 55.803 -0.030 0.000 0.850 330 Q CB -0.100 28.656 28.738 0.029 0.000 0.901 330 Q HN 0.271 nan 8.270 nan 0.000 0.429 331 R N 0.518 120.956 120.500 -0.103 0.000 2.081 331 R HA -0.138 4.202 4.340 0.001 0.000 0.235 331 R C 2.261 178.473 176.300 -0.146 0.000 1.131 331 R CA 1.278 57.280 56.100 -0.162 0.000 0.960 331 R CB -0.175 30.073 30.300 -0.087 0.000 0.856 331 R HN 0.389 nan 8.270 nan 0.000 0.436 332 Q N -0.346 119.394 119.800 -0.100 0.000 2.124 332 Q HA -0.109 4.231 4.340 0.001 0.000 0.202 332 Q C 1.919 177.859 176.000 -0.100 0.000 0.977 332 Q CA 1.827 57.573 55.803 -0.096 0.000 0.850 332 Q CB -0.031 28.661 28.738 -0.076 0.000 0.901 332 Q HN 0.324 nan 8.270 nan 0.000 0.429 333 T N 1.543 116.037 114.554 -0.101 0.000 2.857 333 T HA -0.073 4.277 4.350 0.001 0.000 0.266 333 T C 1.814 176.474 174.700 -0.068 0.000 1.048 333 T CA 0.626 62.667 62.100 -0.098 0.000 1.139 333 T CB -0.121 68.690 68.868 -0.094 0.000 0.874 333 T HN 0.225 nan 8.240 nan 0.000 0.455 334 L N 0.916 122.067 121.223 -0.120 0.000 2.056 334 L HA -0.004 4.337 4.340 0.001 0.000 0.207 334 L C 2.705 179.547 176.870 -0.046 0.000 1.078 334 L CA 1.474 56.223 54.840 -0.151 0.000 0.749 334 L CB -0.223 41.595 42.059 -0.401 0.000 0.901 334 L HN 0.069 nan 8.230 nan 0.000 0.433 335 R N 0.117 120.582 120.500 -0.058 0.000 2.081 335 R HA -0.244 4.097 4.340 0.001 0.000 0.235 335 R C 2.440 178.761 176.300 0.034 0.000 1.131 335 R CA 1.946 58.051 56.100 0.008 0.000 0.960 335 R CB -0.231 29.954 30.300 -0.192 0.000 0.856 335 R HN 0.344 nan 8.270 nan 0.000 0.436 336 K N 0.101 120.502 120.400 0.002 0.000 2.097 336 K HA -0.134 4.186 4.320 0.001 0.000 0.206 336 K C 2.070 178.744 176.600 0.124 0.000 1.049 336 K CA 1.744 58.055 56.287 0.040 0.000 0.933 336 K CB 0.001 32.502 32.500 0.003 0.000 0.717 336 K HN 0.223 nan 8.250 nan 0.000 0.442 337 M N 0.039 119.725 119.600 0.145 0.000 2.156 337 M HA -0.129 4.352 4.480 0.001 0.000 0.264 337 M C 2.129 178.523 176.300 0.157 0.000 1.067 337 M CA 1.020 56.425 55.300 0.174 0.000 1.131 337 M CB -0.013 32.686 32.600 0.165 0.000 1.368 337 M HN -0.033 nan 8.290 nan 0.000 0.416 338 V N 0.937 120.974 119.914 0.205 0.000 2.295 338 V HA -0.261 3.859 4.120 0.001 0.000 0.246 338 V C 2.239 178.490 176.094 0.261 0.000 1.049 338 V CA 1.758 64.223 62.300 0.276 0.000 1.024 338 V CB -0.552 31.555 31.823 0.475 0.000 0.648 338 V HN 0.416 nan 8.190 nan 0.000 0.447 339 I N 0.120 120.847 120.570 0.261 0.000 2.163 339 I HA -0.265 3.906 4.170 0.001 0.000 0.243 339 I C 2.512 178.706 176.117 0.128 0.000 1.085 339 I CA 2.005 63.420 61.300 0.193 0.000 1.347 339 I CB -0.502 37.564 38.000 0.111 0.000 1.044 339 I HN 0.415 nan 8.210 nan 0.000 0.408 340 D N 0.926 121.394 120.400 0.113 0.000 2.104 340 D HA -0.211 4.429 4.640 0.001 0.000 0.194 340 D C 2.312 178.651 176.300 0.065 0.000 0.994 340 D CA 1.675 55.724 54.000 0.081 0.000 0.830 340 D CB 0.027 40.880 40.800 0.087 0.000 0.959 340 D HN 0.270 nan 8.370 nan 0.000 0.452 341 M N -0.173 119.474 119.600 0.078 0.000 2.099 341 M HA -0.137 4.343 4.480 0.001 0.000 0.262 341 M C 2.456 178.801 176.300 0.076 0.000 1.067 341 M CA 0.793 56.127 55.300 0.057 0.000 1.124 341 M CB -0.030 32.601 32.600 0.052 0.000 1.353 341 M HN -0.077 nan 8.290 nan 0.000 0.410 342 V N 0.744 120.725 119.914 0.112 0.000 2.358 342 V HA -0.236 3.884 4.120 0.001 0.000 0.246 342 V C 2.230 178.400 176.094 0.127 0.000 1.047 342 V CA 1.501 63.885 62.300 0.140 0.000 1.035 342 V CB -0.674 31.246 31.823 0.161 0.000 0.658 342 V HN 0.471 nan 8.190 nan 0.000 0.452 343 L N 0.264 121.542 121.223 0.092 0.000 2.353 343 L HA -0.113 4.227 4.340 0.001 0.000 0.220 343 L C 2.463 179.362 176.870 0.047 0.000 1.133 343 L CA 1.182 56.058 54.840 0.061 0.000 0.798 343 L CB -0.632 41.450 42.059 0.038 0.000 0.922 343 L HN 0.378 nan 8.230 nan 0.000 0.445 344 A N -0.333 122.509 122.820 0.037 0.000 2.169 344 A HA -0.080 4.240 4.320 0.001 0.000 0.212 344 A C 2.223 179.796 177.584 -0.017 0.000 1.153 344 A CA 1.270 53.297 52.037 -0.017 0.000 0.756 344 A CB -0.575 18.401 19.000 -0.039 0.000 0.813 344 A HN 0.473 nan 8.150 nan 0.000 0.471 345 T N -2.237 112.373 114.554 0.093 0.000 3.118 345 T HA 0.002 4.352 4.350 0.001 0.000 0.260 345 T C 0.493 175.316 174.700 0.205 0.000 1.139 345 T CA 0.443 62.663 62.100 0.199 0.000 1.085 345 T CB -0.409 68.634 68.868 0.292 0.000 0.934 345 T HN 0.313 nan 8.240 nan 0.000 0.518 346 D N 1.405 121.884 120.400 0.132 0.000 2.346 346 D HA 0.076 4.716 4.640 0.001 0.000 0.260 346 D C 1.262 177.633 176.300 0.119 0.000 1.252 346 D CA -0.422 53.653 54.000 0.125 0.000 0.895 346 D CB 0.583 41.430 40.800 0.079 0.000 1.097 346 D HN -0.054 nan 8.370 nan 0.000 0.489 347 M N 2.628 122.329 119.600 0.168 0.000 2.337 347 M HA -0.177 4.304 4.480 0.001 0.000 0.261 347 M C 1.946 178.340 176.300 0.157 0.000 1.067 347 M CA 0.932 56.347 55.300 0.191 0.000 1.074 347 M CB -1.255 31.458 32.600 0.189 0.000 1.395 347 M HN 0.544 nan 8.290 nan 0.000 0.431 348 S N -0.303 115.462 115.700 0.109 0.000 2.474 348 S HA -0.100 4.370 4.470 0.001 0.000 0.235 348 S C 1.543 176.186 174.600 0.073 0.000 0.997 348 S CA 0.774 59.026 58.200 0.087 0.000 0.949 348 S CB -0.316 62.921 63.200 0.062 0.000 0.766 348 S HN 0.536 nan 8.310 nan 0.000 0.517 349 K N -0.302 120.133 120.400 0.058 0.000 2.358 349 K HA 0.177 4.497 4.320 0.001 0.000 0.197 349 K C 1.417 178.008 176.600 -0.015 0.000 1.025 349 K CA 0.207 56.500 56.287 0.009 0.000 1.104 349 K CB -0.044 32.441 32.500 -0.024 0.000 0.855 349 K HN 0.491 nan 8.250 nan 0.000 0.531 350 H N 1.770 120.819 119.070 -0.035 0.000 2.290 350 H HA -0.083 4.474 4.556 0.001 0.000 0.298 350 H C 1.897 177.235 175.328 0.017 0.000 1.087 350 H CA 2.061 58.102 56.048 -0.010 0.000 1.291 350 H CB 0.092 29.936 29.762 0.138 0.000 1.369 350 H HN 0.035 nan 8.280 nan 0.000 0.492 351 M N -0.776 118.779 119.600 -0.075 0.000 2.080 351 M HA -0.224 4.256 4.480 0.001 0.000 0.260 351 M C 2.690 178.911 176.300 -0.132 0.000 1.068 351 M CA 1.900 57.129 55.300 -0.119 0.000 1.109 351 M CB -0.389 32.214 32.600 0.004 0.000 1.342 351 M HN 0.372 nan 8.290 nan 0.000 0.405 352 S N 0.559 116.208 115.700 -0.085 0.000 2.370 352 S HA -0.160 4.310 4.470 0.001 0.000 0.226 352 S C 1.776 176.316 174.600 -0.100 0.000 1.033 352 S CA 1.248 59.406 58.200 -0.071 0.000 1.011 352 S CB -0.189 62.983 63.200 -0.046 0.000 0.852 352 S HN 0.284 nan 8.310 nan 0.000 0.457 353 L N 1.004 122.140 121.223 -0.146 0.000 2.046 353 L HA 0.045 4.385 4.340 0.001 0.000 0.208 353 L C 2.312 179.104 176.870 -0.130 0.000 1.077 353 L CA 1.442 56.193 54.840 -0.148 0.000 0.747 353 L CB -0.847 41.074 42.059 -0.229 0.000 0.896 353 L HN 0.410 nan 8.230 nan 0.000 0.432 354 L N -0.777 120.322 121.223 -0.206 0.000 2.083 354 L HA -0.115 4.226 4.340 0.001 0.000 0.209 354 L C 2.483 179.301 176.870 -0.087 0.000 1.083 354 L CA 1.941 56.686 54.840 -0.159 0.000 0.752 354 L CB -0.903 41.004 42.059 -0.254 0.000 0.899 354 L HN 0.224 nan 8.230 nan 0.000 0.433 355 A N -0.641 122.128 122.820 -0.085 0.000 1.883 355 A HA -0.238 4.082 4.320 0.001 0.000 0.217 355 A C 1.988 179.548 177.584 -0.039 0.000 1.186 355 A CA 2.013 54.020 52.037 -0.050 0.000 0.624 355 A CB -0.896 18.078 19.000 -0.044 0.000 0.822 355 A HN 0.515 nan 8.150 nan 0.000 0.444 356 D N -0.501 119.873 120.400 -0.042 0.000 2.097 356 D HA -0.125 4.515 4.640 0.001 0.000 0.195 356 D C 1.823 178.109 176.300 -0.024 0.000 0.989 356 D CA 1.233 55.214 54.000 -0.031 0.000 0.827 356 D CB -0.527 40.253 40.800 -0.033 0.000 0.966 356 D HN 0.310 nan 8.370 nan 0.000 0.456 357 L N 1.125 122.337 121.223 -0.020 0.000 2.079 357 L HA -0.171 4.169 4.340 0.001 0.000 0.210 357 L C 1.862 178.722 176.870 -0.017 0.000 1.081 357 L CA 1.796 56.635 54.840 -0.002 0.000 0.752 357 L CB -0.254 41.820 42.059 0.025 0.000 0.896 357 L HN -0.100 nan 8.230 nan 0.000 0.433 358 K N -1.571 118.816 120.400 -0.021 0.000 2.097 358 K HA -0.111 4.209 4.320 0.001 0.000 0.205 358 K C 1.869 178.455 176.600 -0.024 0.000 1.050 358 K CA 1.720 57.994 56.287 -0.022 0.000 0.938 358 K CB -0.275 32.214 32.500 -0.018 0.000 0.718 358 K HN 0.346 nan 8.250 nan 0.000 0.442 359 T N 1.122 115.661 114.554 -0.023 0.000 2.962 359 T HA -0.107 4.243 4.350 0.001 0.000 0.270 359 T C 1.627 176.311 174.700 -0.027 0.000 1.088 359 T CA 0.971 63.057 62.100 -0.023 0.000 1.127 359 T CB -0.041 68.815 68.868 -0.020 0.000 0.883 359 T HN 0.142 nan 8.240 nan 0.000 0.493 360 M N 0.556 120.138 119.600 -0.031 0.000 2.160 360 M HA 0.029 4.509 4.480 0.001 0.000 0.264 360 M C 2.094 178.362 176.300 -0.052 0.000 1.073 360 M CA 1.244 56.521 55.300 -0.038 0.000 1.142 360 M CB -0.239 32.340 32.600 -0.036 0.000 1.358 360 M HN 0.006 nan 8.290 nan 0.000 0.422 361 V N 0.382 120.262 119.914 -0.057 0.000 2.407 361 V HA -0.277 3.843 4.120 0.001 0.000 0.248 361 V C 2.051 178.113 176.094 -0.053 0.000 1.055 361 V CA 2.103 64.362 62.300 -0.069 0.000 1.049 361 V CB -0.920 30.862 31.823 -0.067 0.000 0.662 361 V HN 0.518 nan 8.190 nan 0.000 0.455 362 E N 0.241 120.417 120.200 -0.039 0.000 2.153 362 E HA -0.162 4.188 4.350 0.001 0.000 0.194 362 E C 1.843 178.424 176.600 -0.032 0.000 0.988 362 E CA 1.703 58.084 56.400 -0.031 0.000 0.811 362 E CB -0.098 29.588 29.700 -0.023 0.000 0.746 362 E HN 0.786 nan 8.360 nan 0.000 0.466 363 T N -1.015 113.518 114.554 -0.035 0.000 3.182 363 T HA 0.134 4.485 4.350 0.001 0.000 0.277 363 T C 0.159 174.835 174.700 -0.041 0.000 1.013 363 T CA -0.713 61.368 62.100 -0.033 0.000 0.900 363 T CB -0.144 68.707 68.868 -0.027 0.000 1.098 363 T HN 0.006 nan 8.240 nan 0.000 0.543 364 K N 1.739 122.109 120.400 -0.051 0.000 2.355 364 K HA 0.298 4.619 4.320 0.001 0.000 0.270 364 K C -0.684 175.882 176.600 -0.057 0.000 1.003 364 K CA -0.418 55.831 56.287 -0.063 0.000 0.957 364 K CB 0.449 32.899 32.500 -0.083 0.000 0.939 364 K HN 0.185 nan 8.250 nan 0.000 0.482 365 K N 2.190 122.554 120.400 -0.061 0.000 2.413 365 K HA 0.314 4.634 4.320 0.001 0.000 0.257 365 K C -1.387 175.175 176.600 -0.064 0.000 0.946 365 K CA -1.032 55.223 56.287 -0.054 0.000 0.823 365 K CB 2.224 34.696 32.500 -0.046 0.000 1.109 365 K HN 0.405 nan 8.250 nan 0.000 0.427 366 V N 2.828 122.706 119.914 -0.060 0.000 2.483 366 V HA 0.317 4.437 4.120 0.001 0.000 0.295 366 V C 0.121 176.183 176.094 -0.054 0.000 1.035 366 V CA -0.276 61.985 62.300 -0.065 0.000 0.896 366 V CB 1.772 33.556 31.823 -0.066 0.000 0.986 366 V HN 0.968 nan 8.190 nan 0.000 0.447 367 T N 2.940 117.460 114.554 -0.056 0.000 2.813 367 T HA 0.131 4.481 4.350 0.001 0.000 0.297 367 T C 1.508 176.183 174.700 -0.041 0.000 1.036 367 T CA 0.258 62.330 62.100 -0.047 0.000 1.044 367 T CB 0.869 69.708 68.868 -0.048 0.000 0.993 367 T HN 1.196 nan 8.240 nan 0.000 0.535 368 S N 1.029 116.709 115.700 -0.034 0.000 2.420 368 S HA -0.175 4.296 4.470 0.001 0.000 0.237 368 S C 2.109 176.691 174.600 -0.031 0.000 1.023 368 S CA 1.316 59.498 58.200 -0.030 0.000 0.991 368 S CB -1.151 62.034 63.200 -0.025 0.000 0.792 368 S HN 0.716 nan 8.310 nan 0.000 0.488 369 S N 1.292 116.972 115.700 -0.033 0.000 2.345 369 S HA 0.312 4.783 4.470 0.001 0.000 0.220 369 S C 1.760 176.339 174.600 -0.037 0.000 1.031 369 S CA 1.135 59.316 58.200 -0.033 0.000 0.996 369 S CB -0.666 62.513 63.200 -0.034 0.000 0.882 369 S HN 1.062 nan 8.310 nan 0.000 0.445 370 G N -0.196 108.578 108.800 -0.044 0.000 2.559 370 G HA2 -0.074 3.886 3.960 0.001 0.000 0.202 370 G HA3 -0.074 3.886 3.960 0.001 0.000 0.202 370 G C -0.097 174.765 174.900 -0.063 0.000 0.992 370 G CA -0.254 44.816 45.100 -0.050 0.000 0.764 370 G HN 0.356 nan 8.290 nan 0.000 0.525 371 V N 2.038 121.913 119.914 -0.065 0.000 2.785 371 V HA 0.546 4.666 4.120 0.001 0.000 0.300 371 V C 1.234 177.271 176.094 -0.095 0.000 1.062 371 V CA -0.619 61.633 62.300 -0.080 0.000 1.029 371 V CB 1.676 33.454 31.823 -0.076 0.000 1.024 371 V HN 0.289 nan 8.190 nan 0.000 0.477 372 L N 3.126 124.277 121.223 -0.120 0.000 2.452 372 L HA 0.279 4.620 4.340 0.001 0.000 0.267 372 L C -0.346 176.447 176.870 -0.128 0.000 1.188 372 L CA -0.181 54.581 54.840 -0.130 0.000 0.821 372 L CB 0.693 42.656 42.059 -0.160 0.000 1.102 372 L HN 0.439 nan 8.230 nan 0.000 0.470 373 L N 4.061 125.219 121.223 -0.109 0.000 2.324 373 L HA 0.405 4.746 4.340 0.001 0.000 0.274 373 L C -0.817 175.999 176.870 -0.091 0.000 1.012 373 L CA 0.139 54.922 54.840 -0.095 0.000 0.859 373 L CB 0.861 42.878 42.059 -0.070 0.000 1.224 373 L HN 0.364 nan 8.230 nan 0.000 0.429 374 L N 4.903 126.060 121.223 -0.109 0.000 2.297 374 L HA 0.347 4.687 4.340 0.001 0.000 0.277 374 L C 0.479 177.319 176.870 -0.050 0.000 1.040 374 L CA -0.566 54.224 54.840 -0.084 0.000 0.867 374 L CB 0.899 42.889 42.059 -0.114 0.000 1.244 374 L HN 0.574 nan 8.230 nan 0.000 0.433 375 D N 1.465 121.848 120.400 -0.029 0.000 2.127 375 D HA -0.164 4.476 4.640 0.001 0.000 0.206 375 D C 0.713 177.025 176.300 0.020 0.000 0.989 375 D CA 1.593 55.589 54.000 -0.008 0.000 0.877 375 D CB -0.065 40.733 40.800 -0.005 0.000 1.042 375 D HN 0.648 nan 8.370 nan 0.000 0.455 376 N N -1.098 117.622 118.700 0.034 0.000 2.364 376 N HA 0.018 4.759 4.740 0.001 0.000 0.264 376 N C 0.546 176.126 175.510 0.116 0.000 1.263 376 N CA -0.605 52.491 53.050 0.077 0.000 0.959 376 N CB 0.025 38.557 38.487 0.075 0.000 1.204 376 N HN 0.158 nan 8.380 nan 0.000 0.550 377 Y N -0.327 119.994 120.300 0.035 0.000 2.145 377 Y HA -0.154 4.397 4.550 0.001 0.000 0.286 377 Y C 2.002 177.935 175.900 0.054 0.000 1.145 377 Y CA 2.129 60.260 58.100 0.051 0.000 1.148 377 Y CB -0.907 37.577 38.460 0.040 0.000 0.981 377 Y HN 0.597 nan 8.280 nan 0.000 0.507 378 T N 0.623 115.162 114.554 -0.026 0.000 2.721 378 T HA -0.227 4.123 4.350 0.001 0.000 0.268 378 T C 1.338 175.962 174.700 -0.127 0.000 1.038 378 T CA 1.861 63.893 62.100 -0.114 0.000 1.145 378 T CB -0.342 68.532 68.868 0.010 0.000 0.858 378 T HN 0.475 nan 8.240 nan 0.000 0.459 379 D N 0.320 120.682 120.400 -0.063 0.000 2.213 379 D HA 0.040 4.680 4.640 0.001 0.000 0.205 379 D C 2.430 178.719 176.300 -0.019 0.000 0.961 379 D CA 0.596 54.573 54.000 -0.039 0.000 0.853 379 D CB -0.105 40.683 40.800 -0.021 0.000 0.967 379 D HN 0.355 nan 8.370 nan 0.000 0.496 380 R N 0.284 120.777 120.500 -0.012 0.000 2.062 380 R HA -0.044 4.296 4.340 0.001 0.000 0.229 380 R C 2.305 178.644 176.300 0.064 0.000 1.128 380 R CA 0.495 56.673 56.100 0.129 0.000 0.960 380 R CB -0.374 30.048 30.300 0.203 0.000 0.855 380 R HN 0.114 nan 8.270 nan 0.000 0.432 381 I N 1.559 121.993 120.570 -0.227 0.000 2.361 381 I HA -0.252 3.918 4.170 0.001 0.000 0.251 381 I C 2.366 178.404 176.117 -0.132 0.000 1.133 381 I CA 1.510 62.645 61.300 -0.274 0.000 1.413 381 I CB -0.268 37.335 38.000 -0.662 0.000 1.073 381 I HN 0.158 nan 8.210 nan 0.000 0.424 382 Q N -0.400 119.333 119.800 -0.112 0.000 2.124 382 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 382 Q C 2.154 178.172 176.000 0.029 0.000 0.977 382 Q CA 1.957 57.733 55.803 -0.044 0.000 0.850 382 Q CB 0.069 28.782 28.738 -0.041 0.000 0.901 382 Q HN 0.471 nan 8.270 nan 0.000 0.429 383 V N 0.594 120.560 119.914 0.087 0.000 2.488 383 V HA -0.212 3.909 4.120 0.001 0.000 0.246 383 V C 2.146 178.357 176.094 0.195 0.000 1.046 383 V CA 1.097 63.522 62.300 0.208 0.000 1.053 383 V CB -0.315 31.686 31.823 0.296 0.000 0.679 383 V HN 0.378 nan 8.190 nan 0.000 0.458 384 L N -0.764 120.489 121.223 0.052 0.000 2.141 384 L HA -0.110 4.230 4.340 0.001 0.000 0.209 384 L C 2.788 179.628 176.870 -0.051 0.000 1.094 384 L CA 1.326 56.113 54.840 -0.088 0.000 0.763 384 L CB -0.550 41.391 42.059 -0.197 0.000 0.908 384 L HN 0.242 nan 8.230 nan 0.000 0.437 385 R N 0.243 120.729 120.500 -0.024 0.000 2.082 385 R HA -0.159 4.181 4.340 0.001 0.000 0.234 385 R C 2.078 178.371 176.300 -0.012 0.000 1.136 385 R CA 1.667 57.755 56.100 -0.021 0.000 0.935 385 R CB -0.382 29.902 30.300 -0.027 0.000 0.842 385 R HN 0.451 nan 8.270 nan 0.000 0.430 386 N N 0.538 119.247 118.700 0.015 0.000 2.289 386 N HA -0.193 4.547 4.740 0.001 0.000 0.184 386 N C 1.781 177.176 175.510 -0.191 0.000 1.016 386 N CA 1.042 54.099 53.050 0.013 0.000 0.872 386 N CB -0.082 38.473 38.487 0.112 0.000 0.973 386 N HN 0.307 nan 8.380 nan 0.000 0.433 387 M N 0.689 120.161 119.600 -0.213 0.000 2.077 387 M HA -0.124 4.356 4.480 0.001 0.000 0.261 387 M C 1.895 177.988 176.300 -0.346 0.000 1.070 387 M CA 1.349 56.359 55.300 -0.485 0.000 1.125 387 M CB 0.014 32.483 32.600 -0.218 0.000 1.339 387 M HN -0.147 nan 8.290 nan 0.000 0.409 388 V N -0.096 119.709 119.914 -0.182 0.000 2.407 388 V HA -0.291 3.830 4.120 0.001 0.000 0.248 388 V C 2.352 178.369 176.094 -0.130 0.000 1.055 388 V CA 2.284 64.493 62.300 -0.151 0.000 1.049 388 V CB -1.271 30.491 31.823 -0.102 0.000 0.662 388 V HN 0.603 nan 8.190 nan 0.000 0.455 389 H N -0.468 118.490 119.070 -0.187 0.000 2.353 389 H HA -0.174 4.383 4.556 0.001 0.000 0.300 389 H C 2.239 177.455 175.328 -0.187 0.000 1.090 389 H CA 2.187 58.155 56.048 -0.133 0.000 1.327 389 H CB -0.578 29.134 29.762 -0.084 0.000 1.383 389 H HN 0.415 nan 8.280 nan 0.000 0.508 390 C N 0.295 119.323 119.300 -0.453 0.000 2.440 390 C HA 0.043 4.504 4.460 0.001 0.000 0.278 390 C C 3.095 177.982 174.990 -0.172 0.000 1.295 390 C CA 0.913 59.516 59.018 -0.692 0.000 1.738 390 C CB -1.297 25.573 27.740 -1.449 0.000 1.987 390 C HN 0.777 nan 8.230 nan 0.000 0.492 391 A N 0.292 123.023 122.820 -0.147 0.000 1.902 391 A HA -0.227 4.093 4.320 0.001 0.000 0.217 391 A C 1.912 179.441 177.584 -0.091 0.000 1.181 391 A CA 2.205 54.226 52.037 -0.026 0.000 0.623 391 A CB -0.663 18.271 19.000 -0.111 0.000 0.818 391 A HN 0.534 nan 8.150 nan 0.000 0.443 392 D N -0.269 120.050 120.400 -0.136 0.000 2.178 392 D HA -0.061 4.580 4.640 0.001 0.000 0.201 392 D C 1.084 177.418 176.300 0.058 0.000 0.980 392 D CA 0.883 54.858 54.000 -0.041 0.000 0.842 392 D CB -0.105 40.700 40.800 0.008 0.000 0.948 392 D HN 0.405 nan 8.370 nan 0.000 0.472 393 L N 0.388 121.610 121.223 -0.001 0.000 2.984 393 L HA 0.181 4.522 4.340 0.001 0.000 0.246 393 L C 1.312 178.312 176.870 0.217 0.000 1.268 393 L CA -0.084 54.803 54.840 0.078 0.000 1.054 393 L CB 0.322 42.327 42.059 -0.090 0.000 1.393 393 L HN -0.042 nan 8.230 nan 0.000 0.532 394 S N -3.351 112.441 115.700 0.154 0.000 2.556 394 S HA 0.018 4.489 4.470 0.001 0.000 0.216 394 S C 1.191 175.720 174.600 -0.119 0.000 0.970 394 S CA -0.204 58.069 58.200 0.122 0.000 0.912 394 S CB -0.259 63.016 63.200 0.126 0.000 0.790 394 S HN 0.497 nan 8.310 nan 0.000 0.504 395 N N 2.947 121.567 118.700 -0.132 0.000 2.036 395 N HA -0.072 4.668 4.740 0.001 0.000 0.195 395 N C -1.339 174.010 175.510 -0.267 0.000 1.037 395 N CA 1.580 54.558 53.050 -0.120 0.000 0.855 395 N CB -0.858 37.647 38.487 0.030 0.000 1.033 395 N HN 0.412 nan 8.380 nan 0.000 0.423 396 P HA -0.057 nan 4.420 nan 0.000 0.234 396 P C 0.722 177.671 177.300 -0.584 0.000 1.167 396 P CA 1.154 63.536 63.100 -1.196 0.000 0.763 396 P CB -0.042 31.245 31.700 -0.690 0.000 0.835 397 T N -5.088 109.251 114.554 -0.358 0.000 3.145 397 T HA 0.205 4.555 4.350 0.001 0.000 0.255 397 T C 0.742 175.460 174.700 0.030 0.000 1.039 397 T CA -0.244 61.721 62.100 -0.225 0.000 0.928 397 T CB -0.191 68.411 68.868 -0.444 0.000 1.029 397 T HN -0.186 nan 8.240 nan 0.000 0.554 398 K N 2.182 122.562 120.400 -0.034 0.000 2.267 398 K HA 0.508 4.828 4.320 0.001 0.000 0.236 398 K C 0.483 177.130 176.600 0.078 0.000 1.030 398 K CA -0.527 55.772 56.287 0.020 0.000 0.930 398 K CB 1.199 33.711 32.500 0.020 0.000 1.182 398 K HN 0.405 nan 8.250 nan 0.000 0.474 399 S N 0.269 116.013 115.700 0.074 0.000 2.558 399 S HA -0.043 4.428 4.470 0.001 0.000 0.288 399 S C 1.360 175.989 174.600 0.049 0.000 1.318 399 S CA -0.442 57.786 58.200 0.046 0.000 1.056 399 S CB 0.280 63.491 63.200 0.019 0.000 0.853 399 S HN 0.546 nan 8.310 nan 0.000 0.505 400 L N 1.882 123.094 121.223 -0.018 0.000 2.137 400 L HA -0.158 4.182 4.340 0.001 0.000 0.213 400 L C 2.515 179.274 176.870 -0.186 0.000 1.085 400 L CA 2.375 57.145 54.840 -0.116 0.000 0.760 400 L CB -0.965 40.878 42.059 -0.359 0.000 0.893 400 L HN 1.021 nan 8.230 nan 0.000 0.434 401 E N -0.711 119.387 120.200 -0.170 0.000 2.077 401 E HA -0.226 4.125 4.350 0.001 0.000 0.193 401 E C 2.165 178.639 176.600 -0.210 0.000 0.989 401 E CA 1.606 57.881 56.400 -0.208 0.000 0.800 401 E CB -0.139 29.459 29.700 -0.171 0.000 0.746 401 E HN 0.627 nan 8.360 nan 0.000 0.452 402 L N -0.107 121.067 121.223 -0.082 0.000 2.044 402 L HA -0.150 4.190 4.340 0.001 0.000 0.205 402 L C 2.678 179.608 176.870 0.101 0.000 1.075 402 L CA 1.008 55.828 54.840 -0.033 0.000 0.747 402 L CB -0.738 41.437 42.059 0.194 0.000 0.903 402 L HN 0.242 nan 8.230 nan 0.000 0.435 403 Y N 1.647 122.024 120.300 0.130 0.000 2.193 403 Y HA -0.250 4.300 4.550 0.001 0.000 0.285 403 Y C 2.618 178.634 175.900 0.193 0.000 1.166 403 Y CA 1.417 59.679 58.100 0.270 0.000 1.181 403 Y CB -0.428 38.154 38.460 0.204 0.000 0.976 403 Y HN 0.039 nan 8.280 nan 0.000 0.520 404 R N -0.317 120.143 120.500 -0.068 0.000 2.148 404 R HA -0.130 4.211 4.340 0.001 0.000 0.227 404 R C 2.214 178.435 176.300 -0.132 0.000 1.103 404 R CA 1.433 57.426 56.100 -0.179 0.000 0.983 404 R CB -0.168 29.946 30.300 -0.310 0.000 0.874 404 R HN 0.535 nan 8.270 nan 0.000 0.451 405 Q N -1.049 118.614 119.800 -0.227 0.000 2.212 405 Q HA -0.114 4.226 4.340 0.001 0.000 0.199 405 Q C 1.575 177.510 176.000 -0.108 0.000 0.950 405 Q CA 1.046 56.638 55.803 -0.351 0.000 0.863 405 Q CB 0.031 28.226 28.738 -0.904 0.000 0.944 405 Q HN 0.457 nan 8.270 nan 0.000 0.465 406 W N 0.639 122.037 121.300 0.163 0.000 2.388 406 W HA -0.131 4.529 4.660 0.001 0.000 0.294 406 W C 2.289 178.864 176.519 0.094 0.000 1.212 406 W CA 0.967 58.466 57.345 0.257 0.000 1.271 406 W CB -0.004 29.670 29.460 0.356 0.000 1.126 406 W HN 0.070 nan 8.180 nan 0.000 0.535 407 T N -0.087 114.602 114.554 0.226 0.000 2.777 407 T HA -0.184 4.166 4.350 0.001 0.000 0.266 407 T C 1.087 175.744 174.700 -0.073 0.000 1.040 407 T CA 1.648 63.745 62.100 -0.005 0.000 1.141 407 T CB -0.464 68.355 68.868 -0.081 0.000 0.868 407 T HN 0.047 nan 8.240 nan 0.000 0.444 408 D N 1.133 121.515 120.400 -0.031 0.000 2.104 408 D HA -0.056 4.584 4.640 0.001 0.000 0.194 408 D C 2.398 178.649 176.300 -0.082 0.000 0.994 408 D CA 1.032 54.999 54.000 -0.055 0.000 0.830 408 D CB -0.212 40.556 40.800 -0.052 0.000 0.959 408 D HN 0.340 nan 8.370 nan 0.000 0.452 409 R N 0.010 120.507 120.500 -0.005 0.000 2.073 409 R HA -0.096 4.244 4.340 0.001 0.000 0.234 409 R C 2.386 178.618 176.300 -0.113 0.000 1.134 409 R CA 0.639 56.761 56.100 0.036 0.000 0.952 409 R CB -0.431 30.012 30.300 0.239 0.000 0.850 409 R HN 0.128 nan 8.270 nan 0.000 0.433 410 I N 0.650 121.061 120.570 -0.264 0.000 2.286 410 I HA -0.248 3.922 4.170 0.001 0.000 0.248 410 I C 1.835 177.349 176.117 -1.005 0.000 1.115 410 I CA 1.563 62.371 61.300 -0.820 0.000 1.392 410 I CB -0.003 37.329 38.000 -1.113 0.000 1.065 410 I HN 0.141 nan 8.210 nan 0.000 0.418 411 M N -0.493 118.674 119.600 -0.721 0.000 2.200 411 M HA -0.144 4.336 4.480 0.001 0.000 0.265 411 M C 2.214 177.907 176.300 -1.011 0.000 1.066 411 M CA 1.344 56.124 55.300 -0.868 0.000 1.127 411 M CB -1.381 30.856 32.600 -0.605 0.000 1.379 411 M HN 0.358 nan 8.290 nan 0.000 0.420 412 E N 0.393 120.291 120.200 -0.503 0.000 2.077 412 E HA -0.237 4.113 4.350 0.001 0.000 0.193 412 E C 1.944 178.456 176.600 -0.148 0.000 0.989 412 E CA 1.346 57.619 56.400 -0.211 0.000 0.800 412 E CB 0.078 29.744 29.700 -0.057 0.000 0.746 412 E HN 0.554 nan 8.360 nan 0.000 0.452 413 E N -0.628 119.458 120.200 -0.190 0.000 2.077 413 E HA -0.184 4.166 4.350 0.001 0.000 0.193 413 E C 1.798 178.441 176.600 0.071 0.000 0.989 413 E CA 0.975 57.344 56.400 -0.051 0.000 0.800 413 E CB -0.065 29.600 29.700 -0.058 0.000 0.746 413 E HN 0.225 nan 8.360 nan 0.000 0.452 414 F N 0.086 119.893 119.950 -0.238 0.000 2.134 414 F HA -0.152 4.375 4.527 0.001 0.000 0.299 414 F C 2.029 177.810 175.800 -0.031 0.000 1.097 414 F CA 0.802 58.689 58.000 -0.189 0.000 1.264 414 F CB -0.966 37.853 39.000 -0.301 0.000 1.001 414 F HN 0.115 nan 8.300 nan 0.000 0.479 415 F N 0.430 120.475 119.950 0.159 0.000 2.234 415 F HA -0.156 4.371 4.527 0.001 0.000 0.299 415 F C 2.373 178.201 175.800 0.046 0.000 1.087 415 F CA 0.627 58.667 58.000 0.067 0.000 1.340 415 F CB -1.602 37.409 39.000 0.018 0.000 1.031 415 F HN 0.116 nan 8.300 nan 0.000 0.500 416 Q N -0.160 119.766 119.800 0.210 0.000 2.124 416 Q HA -0.255 4.086 4.340 0.001 0.000 0.202 416 Q C 2.259 178.300 176.000 0.068 0.000 0.977 416 Q CA 1.575 57.449 55.803 0.119 0.000 0.850 416 Q CB -0.387 28.400 28.738 0.082 0.000 0.901 416 Q HN 0.526 nan 8.270 nan 0.000 0.429 417 Q N 0.056 119.887 119.800 0.051 0.000 2.124 417 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 417 Q C 2.025 178.048 176.000 0.039 0.000 0.977 417 Q CA 1.450 57.217 55.803 -0.060 0.000 0.850 417 Q CB -0.241 28.447 28.738 -0.083 0.000 0.901 417 Q HN 0.425 nan 8.270 nan 0.000 0.429 418 G N 0.739 109.606 108.800 0.112 0.000 2.440 418 G HA2 -0.280 3.681 3.960 0.001 0.000 0.218 418 G HA3 -0.280 3.681 3.960 0.001 0.000 0.218 418 G C 1.013 175.980 174.900 0.113 0.000 1.154 418 G CA 1.059 46.236 45.100 0.127 0.000 0.767 418 G HN 0.382 nan 8.290 nan 0.000 0.552 419 D N 0.779 121.241 120.400 0.103 0.000 2.097 419 D HA -0.066 4.575 4.640 0.001 0.000 0.195 419 D C 2.486 178.844 176.300 0.097 0.000 0.989 419 D CA 0.942 54.994 54.000 0.086 0.000 0.827 419 D CB -0.168 40.677 40.800 0.076 0.000 0.966 419 D HN 0.306 nan 8.370 nan 0.000 0.456 420 K N 0.703 121.162 120.400 0.098 0.000 2.057 420 K HA -0.127 4.194 4.320 0.001 0.000 0.207 420 K C 2.128 178.881 176.600 0.255 0.000 1.049 420 K CA 0.933 57.309 56.287 0.149 0.000 0.931 420 K CB -0.035 32.506 32.500 0.068 0.000 0.714 420 K HN 0.235 nan 8.250 nan 0.000 0.440 421 E N 0.415 120.787 120.200 0.285 0.000 2.077 421 E HA -0.199 4.151 4.350 0.001 0.000 0.193 421 E C 2.170 178.854 176.600 0.141 0.000 0.989 421 E CA 0.842 57.404 56.400 0.270 0.000 0.800 421 E CB -0.032 29.811 29.700 0.239 0.000 0.746 421 E HN 0.210 nan 8.360 nan 0.000 0.452 422 R N 1.277 121.845 120.500 0.115 0.000 2.081 422 R HA -0.175 4.166 4.340 0.001 0.000 0.235 422 R C 1.918 178.260 176.300 0.069 0.000 1.131 422 R CA 1.569 57.716 56.100 0.078 0.000 0.960 422 R CB 0.008 30.350 30.300 0.070 0.000 0.856 422 R HN 0.194 nan 8.270 nan 0.000 0.436 423 E N 0.039 120.288 120.200 0.082 0.000 2.110 423 E HA -0.187 4.163 4.350 0.001 0.000 0.193 423 E C 1.703 178.340 176.600 0.061 0.000 0.988 423 E CA 1.059 57.500 56.400 0.069 0.000 0.804 423 E CB -0.026 29.720 29.700 0.078 0.000 0.745 423 E HN 0.373 nan 8.360 nan 0.000 0.458 424 R N -0.114 120.431 120.500 0.074 0.000 2.320 424 R HA 0.108 4.448 4.340 0.001 0.000 0.211 424 R C 0.867 177.177 176.300 0.016 0.000 0.931 424 R CA 0.452 56.577 56.100 0.041 0.000 1.071 424 R CB 0.421 30.742 30.300 0.034 0.000 1.025 424 R HN 0.210 nan 8.270 nan 0.000 0.495 425 G N 1.589 110.405 108.800 0.027 0.000 2.160 425 G HA2 -0.306 3.655 3.960 0.001 0.000 0.251 425 G HA3 -0.306 3.655 3.960 0.001 0.000 0.251 425 G C 0.073 174.978 174.900 0.009 0.000 1.008 425 G CA 0.231 45.341 45.100 0.016 0.000 0.724 425 G HN 0.209 nan 8.290 nan 0.000 0.514 426 M N -0.439 119.172 119.600 0.018 0.000 2.528 426 M HA 0.579 5.059 4.480 0.001 0.000 0.318 426 M C 0.523 176.842 176.300 0.030 0.000 1.195 426 M CA -0.847 54.460 55.300 0.010 0.000 1.000 426 M CB 1.031 33.629 32.600 -0.004 0.000 1.615 426 M HN 0.105 nan 8.290 nan 0.000 0.469 427 E N 1.318 121.532 120.200 0.022 0.000 2.404 427 E HA 0.162 4.512 4.350 0.001 0.000 0.261 427 E C -0.766 175.862 176.600 0.048 0.000 1.074 427 E CA 0.052 56.470 56.400 0.030 0.000 0.917 427 E CB 0.535 30.247 29.700 0.020 0.000 0.965 427 E HN 0.291 nan 8.360 nan 0.000 0.433 428 I N 2.495 123.096 120.570 0.052 0.000 2.416 428 I HA 0.059 4.229 4.170 0.001 0.000 0.288 428 I C 0.433 176.581 176.117 0.051 0.000 1.051 428 I CA 0.027 61.366 61.300 0.065 0.000 1.375 428 I CB 0.501 38.541 38.000 0.066 0.000 1.407 428 I HN 0.335 nan 8.210 nan 0.000 0.516 429 S N 7.985 123.715 115.700 0.049 0.000 2.584 429 S HA 0.206 4.676 4.470 0.001 0.000 0.270 429 S C -2.109 172.491 174.600 -0.000 0.000 1.346 429 S CA -0.633 57.576 58.200 0.015 0.000 1.018 429 S CB 0.171 63.367 63.200 -0.007 0.000 0.899 429 S HN 0.441 nan 8.310 nan 0.000 0.542 430 P HA 0.104 nan 4.420 nan 0.000 0.265 430 P C 0.417 177.696 177.300 -0.035 0.000 1.193 430 P CA 0.515 63.609 63.100 -0.009 0.000 0.765 430 P CB 0.143 31.836 31.700 -0.012 0.000 0.823 431 M N -0.571 119.051 119.600 0.038 0.000 2.931 431 M HA -0.249 4.232 4.480 0.001 0.000 0.190 431 M C 0.072 176.483 176.300 0.186 0.000 0.626 431 M CA 0.684 56.042 55.300 0.097 0.000 0.722 431 M CB -2.561 30.053 32.600 0.022 0.000 2.597 431 M HN 0.354 nan 8.290 nan 0.000 0.299 432 C N 0.433 119.823 119.300 0.150 0.000 2.855 432 C HA 0.216 4.677 4.460 0.001 0.000 0.279 432 C C 0.816 176.000 174.990 0.322 0.000 1.270 432 C CA -0.233 58.939 59.018 0.257 0.000 1.702 432 C CB -0.457 27.342 27.740 0.099 0.000 1.949 432 C HN 0.379 nan 8.230 nan 0.000 0.618 433 D N 1.187 121.717 120.400 0.215 0.000 2.392 433 D HA 0.095 4.736 4.640 0.001 0.000 0.228 433 D C 1.029 177.189 176.300 -0.232 0.000 1.074 433 D CA -0.050 53.962 54.000 0.020 0.000 0.838 433 D CB 0.837 41.663 40.800 0.044 0.000 1.067 433 D HN 0.215 nan 8.370 nan 0.000 0.511 434 K N 3.137 123.059 120.400 -0.798 0.000 2.160 434 K HA -0.199 4.122 4.320 0.001 0.000 0.206 434 K C 0.933 177.111 176.600 -0.704 0.000 1.047 434 K CA 1.323 56.786 56.287 -1.372 0.000 0.930 434 K CB 0.109 31.797 32.500 -1.353 0.000 0.720 434 K HN 0.508 nan 8.250 nan 0.000 0.450 435 H N -1.034 117.899 119.070 -0.228 0.000 2.544 435 H HA 0.023 4.579 4.556 0.001 0.000 0.269 435 H C 1.411 176.709 175.328 -0.050 0.000 0.970 435 H CA 1.548 57.528 56.048 -0.113 0.000 1.219 435 H CB 0.574 30.286 29.762 -0.084 0.000 1.421 435 H HN 0.444 nan 8.280 nan 0.000 0.555 436 T N -2.735 111.854 114.554 0.058 0.000 3.043 436 T HA 0.519 4.870 4.350 0.001 0.000 0.272 436 T C 0.886 175.631 174.700 0.075 0.000 0.990 436 T CA -0.058 62.082 62.100 0.066 0.000 0.897 436 T CB 0.178 69.085 68.868 0.065 0.000 1.111 436 T HN 0.239 nan 8.240 nan 0.000 0.529 437 A N 1.874 124.750 122.820 0.092 0.000 2.351 437 A HA 0.638 4.958 4.320 0.001 0.000 0.257 437 A C 0.551 178.206 177.584 0.119 0.000 1.087 437 A CA -0.367 51.761 52.037 0.153 0.000 0.798 437 A CB 0.281 19.473 19.000 0.320 0.000 1.033 437 A HN 0.806 nan 8.150 nan 0.000 0.488 438 S N 1.593 117.357 115.700 0.106 0.000 2.259 438 S HA 0.363 4.834 4.470 0.001 0.000 0.181 438 S C 0.617 175.260 174.600 0.072 0.000 1.589 438 S CA -0.362 57.887 58.200 0.081 0.000 1.234 438 S CB 0.363 63.601 63.200 0.062 0.000 1.119 438 S HN 0.526 nan 8.310 nan 0.000 0.458 439 V N 2.359 122.323 119.914 0.083 0.000 2.231 439 V HA -0.286 3.834 4.120 0.001 0.000 0.250 439 V C 2.543 178.636 176.094 -0.002 0.000 1.058 439 V CA 2.510 64.836 62.300 0.044 0.000 1.022 439 V CB -0.938 30.936 31.823 0.085 0.000 0.640 439 V HN 0.695 nan 8.190 nan 0.000 0.445 440 E N 0.227 120.478 120.200 0.085 0.000 2.049 440 E HA -0.259 4.091 4.350 0.001 0.000 0.198 440 E C 2.210 178.840 176.600 0.050 0.000 1.007 440 E CA 1.776 58.265 56.400 0.149 0.000 0.809 440 E CB -0.448 29.357 29.700 0.175 0.000 0.749 440 E HN 0.597 nan 8.360 nan 0.000 0.450 441 K N 0.309 120.736 120.400 0.045 0.000 2.152 441 K HA -0.125 4.196 4.320 0.001 0.000 0.206 441 K C 2.032 178.647 176.600 0.024 0.000 1.048 441 K CA 1.540 57.848 56.287 0.035 0.000 0.933 441 K CB -0.052 32.472 32.500 0.040 0.000 0.721 441 K HN 0.015 nan 8.250 nan 0.000 0.447 442 S N 0.642 116.349 115.700 0.012 0.000 2.387 442 S HA -0.065 4.406 4.470 0.001 0.000 0.226 442 S C 1.748 176.354 174.600 0.011 0.000 1.026 442 S CA 0.666 58.876 58.200 0.018 0.000 0.972 442 S CB -0.048 63.158 63.200 0.010 0.000 0.814 442 S HN 0.335 nan 8.310 nan 0.000 0.477 443 Q N 0.877 120.622 119.800 -0.092 0.000 2.119 443 Q HA 0.016 4.356 4.340 0.001 0.000 0.201 443 Q C 2.408 178.452 176.000 0.073 0.000 0.972 443 Q CA 0.913 56.668 55.803 -0.079 0.000 0.847 443 Q CB -0.815 27.548 28.738 -0.625 0.000 0.903 443 Q HN 0.411 nan 8.270 nan 0.000 0.433 444 V N 0.382 120.315 119.914 0.032 0.000 2.343 444 V HA -0.203 3.918 4.120 0.001 0.000 0.247 444 V C 2.299 178.367 176.094 -0.042 0.000 1.051 444 V CA 1.978 64.300 62.300 0.037 0.000 1.036 444 V CB -1.200 30.640 31.823 0.029 0.000 0.654 444 V HN 0.435 nan 8.190 nan 0.000 0.451 445 G N -0.903 107.877 108.800 -0.033 0.000 2.418 445 G HA2 -0.305 3.655 3.960 0.001 0.000 0.217 445 G HA3 -0.305 3.655 3.960 0.001 0.000 0.217 445 G C 1.541 176.446 174.900 0.009 0.000 1.158 445 G CA 0.939 45.973 45.100 -0.110 0.000 0.771 445 G HN 0.458 nan 8.290 nan 0.000 0.545 446 F N 1.582 121.513 119.950 -0.032 0.000 2.126 446 F HA -0.005 4.523 4.527 0.001 0.000 0.299 446 F C 2.433 178.248 175.800 0.024 0.000 1.096 446 F CA 0.913 58.923 58.000 0.018 0.000 1.255 446 F CB -0.286 38.725 39.000 0.018 0.000 0.997 446 F HN 0.118 nan 8.300 nan 0.000 0.479 447 I N -0.010 120.553 120.570 -0.012 0.000 2.163 447 I HA -0.280 3.890 4.170 0.001 0.000 0.240 447 I C 2.025 178.109 176.117 -0.056 0.000 1.081 447 I CA 1.612 62.859 61.300 -0.088 0.000 1.353 447 I CB -0.676 37.337 38.000 0.021 0.000 1.054 447 I HN -0.009 nan 8.210 nan 0.000 0.407 448 D N 0.072 120.386 120.400 -0.143 0.000 2.182 448 D HA -0.191 4.449 4.640 0.001 0.000 0.201 448 D C 1.870 178.140 176.300 -0.049 0.000 0.986 448 D CA 1.700 55.574 54.000 -0.210 0.000 0.847 448 D CB -0.135 40.370 40.800 -0.492 0.000 0.942 448 D HN 0.507 nan 8.370 nan 0.000 0.467 449 Y N -1.254 119.096 120.300 0.083 0.000 2.498 449 Y HA 0.305 4.855 4.550 0.001 0.000 0.259 449 Y C 1.981 177.933 175.900 0.087 0.000 1.086 449 Y CA -0.260 57.898 58.100 0.095 0.000 1.287 449 Y CB 0.920 39.441 38.460 0.101 0.000 1.146 449 Y HN -0.119 nan 8.280 nan 0.000 0.523 450 I N -2.053 118.585 120.570 0.112 0.000 3.650 450 I HA -0.065 4.105 4.170 0.001 0.000 0.261 450 I C 1.787 177.834 176.117 -0.117 0.000 1.154 450 I CA 0.181 61.450 61.300 -0.053 0.000 1.418 450 I CB -0.123 37.738 38.000 -0.232 0.000 1.539 450 I HN -0.179 nan 8.210 nan 0.000 0.449 451 V N 1.236 120.961 119.914 -0.314 0.000 2.244 451 V HA -0.306 3.814 4.120 0.001 0.000 0.244 451 V C 2.472 178.646 176.094 0.132 0.000 1.042 451 V CA 2.242 64.450 62.300 -0.155 0.000 1.006 451 V CB -1.017 30.600 31.823 -0.343 0.000 0.641 451 V HN 0.483 nan 8.190 nan 0.000 0.446 452 H N 0.985 120.076 119.070 0.036 0.000 2.319 452 H HA -0.124 4.433 4.556 0.001 0.000 0.299 452 H C 0.038 175.450 175.328 0.141 0.000 1.092 452 H CA 2.371 58.481 56.048 0.104 0.000 1.302 452 H CB -0.983 28.813 29.762 0.057 0.000 1.373 452 H HN 0.324 nan 8.280 nan 0.000 0.497 453 P HA -0.147 nan 4.420 nan 0.000 0.216 453 P C 1.866 179.196 177.300 0.051 0.000 1.150 453 P CA 0.910 64.071 63.100 0.102 0.000 0.837 453 P CB -0.135 31.678 31.700 0.189 0.000 0.786 454 L N -1.799 119.472 121.223 0.081 0.000 2.007 454 L HA -0.022 4.318 4.340 0.001 0.000 0.205 454 L C 2.073 178.906 176.870 -0.063 0.000 1.073 454 L CA 1.756 56.601 54.840 0.008 0.000 0.744 454 L CB -1.415 40.633 42.059 -0.019 0.000 0.898 454 L HN -0.068 nan 8.230 nan 0.000 0.435 455 W N 0.457 121.741 121.300 -0.026 0.000 2.374 455 W HA -0.162 4.498 4.660 0.001 0.000 0.288 455 W C 2.640 179.151 176.519 -0.014 0.000 1.218 455 W CA 1.534 58.879 57.345 -0.000 0.000 1.245 455 W CB -0.136 29.291 29.460 -0.055 0.000 1.126 455 W HN 0.333 nan 8.180 nan 0.000 0.545 456 E N -0.372 119.842 120.200 0.023 0.000 2.051 456 E HA -0.198 4.152 4.350 0.001 0.000 0.192 456 E C 1.851 178.457 176.600 0.009 0.000 0.991 456 E CA 1.984 58.337 56.400 -0.077 0.000 0.799 456 E CB -0.180 29.359 29.700 -0.268 0.000 0.748 456 E HN 0.080 nan 8.360 nan 0.000 0.449 457 T N 0.669 115.234 114.554 0.019 0.000 2.867 457 T HA -0.155 4.196 4.350 0.001 0.000 0.268 457 T C 1.173 175.893 174.700 0.033 0.000 1.057 457 T CA 1.013 63.123 62.100 0.016 0.000 1.136 457 T CB -0.328 68.549 68.868 0.015 0.000 0.874 457 T HN 0.437 nan 8.240 nan 0.000 0.466 458 W N 1.988 123.226 121.300 -0.102 0.000 2.418 458 W HA 0.018 4.678 4.660 0.001 0.000 0.292 458 W C 2.372 178.870 176.519 -0.034 0.000 1.213 458 W CA 0.945 58.222 57.345 -0.114 0.000 1.283 458 W CB -0.437 28.859 29.460 -0.272 0.000 1.119 458 W HN 0.281 nan 8.180 nan 0.000 0.542 459 A N 0.587 123.480 122.820 0.120 0.000 1.972 459 A HA -0.246 4.074 4.320 0.001 0.000 0.219 459 A C 1.573 179.101 177.584 -0.094 0.000 1.169 459 A CA 2.234 54.293 52.037 0.037 0.000 0.635 459 A CB -1.007 18.053 19.000 0.100 0.000 0.810 459 A HN 0.303 nan 8.150 nan 0.000 0.446 460 D N -0.743 119.601 120.400 -0.092 0.000 2.084 460 D HA -0.116 4.524 4.640 0.001 0.000 0.196 460 D C 1.831 178.024 176.300 -0.177 0.000 0.985 460 D CA 1.244 55.181 54.000 -0.105 0.000 0.826 460 D CB -0.182 40.575 40.800 -0.073 0.000 0.978 460 D HN 0.279 nan 8.370 nan 0.000 0.456 461 L N 0.333 121.396 121.223 -0.267 0.000 2.012 461 L HA -0.105 4.236 4.340 0.001 0.000 0.210 461 L C 1.656 178.294 176.870 -0.386 0.000 1.073 461 L CA 1.391 56.024 54.840 -0.344 0.000 0.748 461 L CB -0.319 41.452 42.059 -0.480 0.000 0.891 461 L HN 0.146 nan 8.230 nan 0.000 0.431 462 V N -2.089 117.520 119.914 -0.507 0.000 3.170 462 V HA 0.206 4.326 4.120 0.001 0.000 0.354 462 V C 0.756 176.722 176.094 -0.214 0.000 1.350 462 V CA -0.519 61.551 62.300 -0.382 0.000 1.244 462 V CB -1.167 30.369 31.823 -0.478 0.000 1.222 462 V HN 0.470 nan 8.190 nan 0.000 0.478 463 Q N 3.160 122.856 119.800 -0.174 0.000 2.304 463 Q HA 0.097 4.438 4.340 0.001 0.000 0.315 463 Q C -1.548 174.402 176.000 -0.083 0.000 1.075 463 Q CA -0.218 55.522 55.803 -0.106 0.000 0.988 463 Q CB 1.010 29.695 28.738 -0.089 0.000 1.146 463 Q HN 0.531 nan 8.270 nan 0.000 0.383 464 P HA 0.145 nan 4.420 nan 0.000 0.270 464 P C -0.724 176.551 177.300 -0.042 0.000 1.754 464 P CA -0.191 62.881 63.100 -0.047 0.000 1.202 464 P CB 0.615 32.294 31.700 -0.034 0.000 1.592 465 D N 1.538 121.908 120.400 -0.050 0.000 2.117 465 D HA -0.119 4.522 4.640 0.001 0.000 0.197 465 D C 1.659 177.939 176.300 -0.033 0.000 0.987 465 D CA 1.372 55.349 54.000 -0.038 0.000 0.829 465 D CB -0.288 40.495 40.800 -0.029 0.000 0.961 465 D HN 0.246 nan 8.370 nan 0.000 0.460 466 A N 0.628 123.449 122.820 0.000 0.000 2.276 466 A HA -0.038 4.282 4.320 0.001 0.000 0.212 466 A C 1.896 179.471 177.584 -0.015 0.000 1.230 466 A CA 0.252 52.306 52.037 0.028 0.000 0.844 466 A CB -0.069 19.080 19.000 0.249 0.000 0.860 466 A HN -0.029 nan 8.150 nan 0.000 0.486 467 Q N 1.159 120.943 119.800 -0.026 0.000 2.061 467 Q HA -0.200 4.140 4.340 0.001 0.000 0.204 467 Q C 1.035 177.011 176.000 -0.040 0.000 0.984 467 Q CA 2.450 58.241 55.803 -0.021 0.000 0.846 467 Q CB -0.298 28.430 28.738 -0.017 0.000 0.902 467 Q HN 0.627 nan 8.270 nan 0.000 0.421 468 D N -0.305 120.055 120.400 -0.066 0.000 2.104 468 D HA -0.149 4.491 4.640 0.001 0.000 0.194 468 D C 1.894 178.130 176.300 -0.106 0.000 0.994 468 D CA 1.329 55.286 54.000 -0.071 0.000 0.830 468 D CB -0.285 40.472 40.800 -0.073 0.000 0.959 468 D HN 0.342 nan 8.370 nan 0.000 0.452 469 I N 0.111 120.556 120.570 -0.208 0.000 2.163 469 I HA -0.262 3.909 4.170 0.001 0.000 0.243 469 I C 2.234 178.230 176.117 -0.202 0.000 1.085 469 I CA 0.619 61.731 61.300 -0.312 0.000 1.347 469 I CB -0.149 37.492 38.000 -0.597 0.000 1.044 469 I HN 0.019 nan 8.210 nan 0.000 0.408 470 L N 0.579 121.737 121.223 -0.110 0.000 2.127 470 L HA -0.256 4.085 4.340 0.001 0.000 0.211 470 L C 1.946 178.826 176.870 0.017 0.000 1.089 470 L CA 1.925 56.756 54.840 -0.015 0.000 0.757 470 L CB -0.801 41.282 42.059 0.039 0.000 0.899 470 L HN 0.240 nan 8.230 nan 0.000 0.434 471 D N -1.683 118.716 120.400 -0.002 0.000 2.103 471 D HA -0.116 4.525 4.640 0.001 0.000 0.199 471 D C 2.030 178.340 176.300 0.017 0.000 0.978 471 D CA 1.715 55.726 54.000 0.017 0.000 0.829 471 D CB -0.209 40.596 40.800 0.010 0.000 0.981 471 D HN 0.292 nan 8.370 nan 0.000 0.464 472 T N 1.809 116.360 114.554 -0.005 0.000 2.720 472 T HA -0.155 4.195 4.350 0.001 0.000 0.268 472 T C 1.952 176.658 174.700 0.011 0.000 1.037 472 T CA 0.583 62.688 62.100 0.008 0.000 1.144 472 T CB -0.350 68.522 68.868 0.006 0.000 0.864 472 T HN 0.021 nan 8.240 nan 0.000 0.444 473 L N 1.594 122.800 121.223 -0.029 0.000 2.012 473 L HA -0.093 4.248 4.340 0.001 0.000 0.210 473 L C 2.194 179.099 176.870 0.057 0.000 1.073 473 L CA 1.854 56.678 54.840 -0.027 0.000 0.748 473 L CB -0.688 41.338 42.059 -0.056 0.000 0.891 473 L HN 0.264 nan 8.230 nan 0.000 0.431 474 E N -0.834 119.408 120.200 0.070 0.000 2.268 474 E HA -0.170 4.180 4.350 0.001 0.000 0.195 474 E C 1.615 178.266 176.600 0.084 0.000 0.995 474 E CA 0.956 57.396 56.400 0.067 0.000 0.836 474 E CB -0.080 29.654 29.700 0.057 0.000 0.763 474 E HN 0.594 nan 8.360 nan 0.000 0.491 475 D N 0.502 120.956 120.400 0.090 0.000 2.137 475 D HA -0.059 4.582 4.640 0.001 0.000 0.202 475 D C 1.595 178.003 176.300 0.181 0.000 0.970 475 D CA 0.603 54.669 54.000 0.111 0.000 0.837 475 D CB -0.130 40.718 40.800 0.081 0.000 0.981 475 D HN 0.094 nan 8.370 nan 0.000 0.475 476 N N 1.113 119.933 118.700 0.201 0.000 2.244 476 N HA -0.126 4.615 4.740 0.001 0.000 0.183 476 N C 1.824 177.614 175.510 0.467 0.000 1.016 476 N CA 0.366 53.623 53.050 0.345 0.000 0.866 476 N CB -0.117 38.612 38.487 0.404 0.000 0.980 476 N HN 0.125 nan 8.380 nan 0.000 0.430 477 R N 1.675 122.367 120.500 0.320 0.000 2.083 477 R HA -0.018 4.322 4.340 0.001 0.000 0.237 477 R C 1.159 177.608 176.300 0.249 0.000 1.137 477 R CA 1.191 57.458 56.100 0.277 0.000 0.951 477 R CB -0.437 29.941 30.300 0.129 0.000 0.851 477 R HN 0.255 nan 8.270 nan 0.000 0.434 478 N N -0.302 118.514 118.700 0.194 0.000 2.270 478 N HA -0.172 4.568 4.740 0.001 0.000 0.181 478 N C 1.460 177.064 175.510 0.158 0.000 1.016 478 N CA 1.059 54.192 53.050 0.140 0.000 0.870 478 N CB -0.495 38.052 38.487 0.100 0.000 0.979 478 N HN 0.316 nan 8.380 nan 0.000 0.431 479 W N 1.266 122.595 121.300 0.047 0.000 2.354 479 W HA -0.169 4.491 4.660 0.001 0.000 0.315 479 W C 1.868 178.358 176.519 -0.048 0.000 1.206 479 W CA 1.250 58.577 57.345 -0.030 0.000 1.290 479 W CB -0.673 28.734 29.460 -0.088 0.000 1.152 479 W HN -0.024 nan 8.180 nan 0.000 0.489 480 Y N 0.804 121.281 120.300 0.295 0.000 2.207 480 Y HA -0.301 4.249 4.550 0.001 0.000 0.287 480 Y C 2.670 178.523 175.900 -0.078 0.000 1.156 480 Y CA 2.326 60.479 58.100 0.088 0.000 1.182 480 Y CB -1.219 37.387 38.460 0.243 0.000 0.979 480 Y HN 0.111 nan 8.280 nan 0.000 0.521 481 Q N 0.333 120.210 119.800 0.129 0.000 2.124 481 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 481 Q C 2.287 178.253 176.000 -0.057 0.000 0.977 481 Q CA 2.207 58.034 55.803 0.040 0.000 0.850 481 Q CB -0.534 28.230 28.738 0.044 0.000 0.901 481 Q HN 0.398 nan 8.270 nan 0.000 0.429 482 S N -1.317 114.295 115.700 -0.146 0.000 2.489 482 S HA -0.014 4.457 4.470 0.001 0.000 0.228 482 S C 1.489 175.911 174.600 -0.298 0.000 0.995 482 S CA 0.647 58.721 58.200 -0.210 0.000 0.934 482 S CB -0.072 62.982 63.200 -0.242 0.000 0.771 482 S HN 0.336 nan 8.310 nan 0.000 0.522 483 M N 1.254 120.613 119.600 -0.402 0.000 2.495 483 M HA 0.425 4.906 4.480 0.001 0.000 0.237 483 M C 0.186 176.383 176.300 -0.172 0.000 1.131 483 M CA -0.213 54.843 55.300 -0.405 0.000 1.032 483 M CB -0.839 31.332 32.600 -0.714 0.000 1.513 483 M HN 0.313 nan 8.290 nan 0.000 0.488 484 I N 2.630 123.142 120.570 -0.097 0.000 2.587 484 I HA 0.029 4.199 4.170 0.001 0.000 0.284 484 I C -1.723 174.368 176.117 -0.044 0.000 1.134 484 I CA -1.459 59.820 61.300 -0.034 0.000 1.410 484 I CB 0.046 38.040 38.000 -0.010 0.000 1.392 484 I HN -0.084 nan 8.210 nan 0.000 0.545 485 P HA -0.020 nan 4.420 nan 0.000 0.266 485 P C -0.487 176.801 177.300 -0.020 0.000 1.195 485 P CA -0.135 62.950 63.100 -0.026 0.000 0.768 485 P CB 0.351 32.045 31.700 -0.010 0.000 0.838 486 Q N 0.000 119.786 119.800 -0.024 0.000 2.315 486 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 486 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 486 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 486 Q HN 0.000 nan 8.270 nan 0.000 0.481